REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hdn_1_A DATA FIRST_RESID 82 DATA SEQUENCE QINLGPSSNP HAKPSDFHFL KVIGKGSFGK VLLARHKAEE VFYAVKVLQK DATA SEQUENCE KAILXXXXXX XXXXXXXVLL KNVKHPFLVG LHFSFQTADK LYFVLDYING DATA SEQUENCE GELFYHLQRE RCFLEPRARF YAAEIASALG YLHSLNIVYR DLKPENILLD DATA SEQUENCE SQGHIVLTDF GLCKENIEHN STTSTFCGTP EYLAPEVLHK QPYDRTVDWW DATA SEQUENCE CLGAVLYEML YGLPPFYSRN TAEMYDNILN KPLQLKPNIT NSARHLLEGL DATA SEQUENCE LQKDRTKRLG AKDDFMEIKS HVFFSLINWD DLINKKITPP FNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 82 Q HA 0.000 nan 4.340 nan 0.000 0.214 82 Q C 0.000 176.017 176.000 0.028 0.000 1.003 82 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 82 Q CB 0.000 nan 28.738 nan 0.000 1.108 83 I N 1.716 122.305 120.570 0.033 0.000 2.412 83 I HA 0.419 4.589 4.170 0.000 0.000 0.296 83 I C 0.316 176.461 176.117 0.047 0.000 0.987 83 I CA -1.330 59.993 61.300 0.038 0.000 1.180 83 I CB 1.350 39.375 38.000 0.042 0.000 1.340 83 I HN 0.958 nan 8.210 nan 0.000 0.455 84 N N 5.019 123.745 118.700 0.044 0.000 2.438 84 N HA 0.162 4.902 4.740 0.000 0.000 0.267 84 N C 0.547 176.099 175.510 0.071 0.000 1.222 84 N CA 0.096 53.176 53.050 0.050 0.000 0.930 84 N CB 0.621 39.130 38.487 0.037 0.000 1.083 84 N HN 0.557 nan 8.380 nan 0.000 0.476 85 L N 2.496 123.773 121.223 0.089 0.000 2.638 85 L HA 0.426 4.766 4.340 0.000 0.000 0.232 85 L C 1.289 178.236 176.870 0.127 0.000 1.099 85 L CA 0.148 55.068 54.840 0.133 0.000 0.883 85 L CB -0.481 41.671 42.059 0.156 0.000 1.136 85 L HN 0.831 nan 8.230 nan 0.000 0.492 86 G N 0.684 109.540 108.800 0.093 0.000 2.472 86 G HA2 -0.195 3.766 3.960 0.000 0.000 0.205 86 G HA3 -0.195 3.766 3.960 0.000 0.000 0.205 86 G C -2.264 172.688 174.900 0.087 0.000 1.270 86 G CA -0.260 44.889 45.100 0.082 0.000 0.974 86 G HN -0.012 nan 8.290 nan 0.000 0.542 87 P HA 0.079 nan 4.420 nan 0.000 0.222 87 P C 2.019 179.383 177.300 0.107 0.000 1.153 87 P CA 2.132 65.281 63.100 0.082 0.000 0.798 87 P CB -0.104 31.637 31.700 0.069 0.000 0.796 88 S N -1.864 113.916 115.700 0.133 0.000 2.515 88 S HA 0.009 4.479 4.470 0.000 0.000 0.231 88 S C 1.211 175.941 174.600 0.217 0.000 0.987 88 S CA -0.111 58.195 58.200 0.176 0.000 0.936 88 S CB -1.071 62.241 63.200 0.187 0.000 0.766 88 S HN 0.043 nan 8.310 nan 0.000 0.528 89 S N 2.748 118.555 115.700 0.178 0.000 2.558 89 S HA 0.114 4.584 4.470 0.000 0.000 0.293 89 S C -0.191 174.515 174.600 0.178 0.000 1.292 89 S CA -0.354 57.953 58.200 0.180 0.000 1.063 89 S CB -0.190 63.084 63.200 0.124 0.000 0.831 89 S HN 0.538 nan 8.310 nan 0.000 0.499 90 N N 4.867 123.702 118.700 0.225 0.000 2.569 90 N HA 0.341 5.082 4.740 0.000 0.000 0.254 90 N C -2.025 173.530 175.510 0.076 0.000 1.004 90 N CA -1.992 51.148 53.050 0.150 0.000 0.904 90 N CB 1.770 40.346 38.487 0.150 0.000 1.165 90 N HN 0.378 nan 8.380 nan 0.000 0.513 91 P HA -0.017 nan 4.420 nan 0.000 0.237 91 P C 0.384 177.467 177.300 -0.361 0.000 1.178 91 P CA 0.925 63.892 63.100 -0.222 0.000 0.766 91 P CB 0.347 31.843 31.700 -0.340 0.000 0.876 92 H N -0.885 118.146 119.070 -0.065 0.000 2.681 92 H HA 0.336 4.892 4.556 0.000 0.000 0.268 92 H C 0.933 176.143 175.328 -0.197 0.000 0.967 92 H CA -0.060 55.917 56.048 -0.118 0.000 1.233 92 H CB 0.184 29.864 29.762 -0.137 0.000 1.445 92 H HN 0.062 nan 8.280 nan 0.000 0.494 93 A N 1.881 124.601 122.820 -0.166 0.000 2.440 93 A HA 0.513 4.833 4.320 0.000 0.000 0.251 93 A C 0.619 177.768 177.584 -0.725 0.000 1.089 93 A CA 0.272 52.021 52.037 -0.480 0.000 0.779 93 A CB -0.042 18.646 19.000 -0.520 0.000 1.022 93 A HN 0.491 nan 8.150 nan 0.000 0.492 94 K N 2.699 122.663 120.400 -0.726 0.000 2.482 94 K HA 0.709 5.029 4.320 0.000 0.000 0.257 94 K C -2.851 173.585 176.600 -0.274 0.000 0.969 94 K CA -1.330 54.705 56.287 -0.419 0.000 0.842 94 K CB 0.674 33.069 32.500 -0.176 0.000 1.359 94 K HN 0.367 nan 8.250 nan 0.000 0.441 95 P HA -0.128 nan 4.420 nan 0.000 0.221 95 P C 1.330 178.702 177.300 0.121 0.000 1.145 95 P CA 1.688 64.871 63.100 0.138 0.000 0.795 95 P CB 0.421 32.180 31.700 0.098 0.000 0.775 96 S N -0.830 114.858 115.700 -0.020 0.000 2.507 96 S HA -0.112 4.358 4.470 0.000 0.000 0.235 96 S C 1.253 175.698 174.600 -0.257 0.000 0.988 96 S CA 0.998 59.138 58.200 -0.101 0.000 0.944 96 S CB -0.887 62.255 63.200 -0.096 0.000 0.762 96 S HN 0.084 nan 8.310 nan 0.000 0.526 97 D N -0.029 120.155 120.400 -0.360 0.000 2.349 97 D HA 0.163 4.803 4.640 0.000 0.000 0.215 97 D C -0.378 175.298 176.300 -1.041 0.000 1.016 97 D CA 0.363 53.923 54.000 -0.733 0.000 0.870 97 D CB 0.066 40.340 40.800 -0.878 0.000 0.917 97 D HN 0.391 nan 8.370 nan 0.000 0.524 98 F N -0.294 119.352 119.950 -0.507 0.000 2.508 98 F HA 0.324 4.851 4.527 0.000 0.000 0.325 98 F C 0.337 175.719 175.800 -0.697 0.000 1.090 98 F CA -0.956 56.690 58.000 -0.590 0.000 0.945 98 F CB 1.432 40.035 39.000 -0.662 0.000 1.156 98 F HN -0.259 nan 8.300 nan 0.000 0.463 99 H N 2.742 121.661 119.070 -0.251 0.000 2.641 99 H HA 0.325 4.881 4.556 0.000 0.000 0.295 99 H C -0.974 174.264 175.328 -0.150 0.000 1.070 99 H CA -0.493 55.456 56.048 -0.165 0.000 1.257 99 H CB 0.527 30.244 29.762 -0.074 0.000 1.393 99 H HN 0.372 nan 8.280 nan 0.000 0.464 100 F N 3.779 123.880 119.950 0.251 0.000 2.438 100 F HA 0.051 4.578 4.527 0.000 0.000 0.356 100 F C 0.544 176.438 175.800 0.155 0.000 1.099 100 F CA -0.435 57.677 58.000 0.186 0.000 1.185 100 F CB 0.655 39.743 39.000 0.147 0.000 1.115 100 F HN 0.454 nan 8.300 nan 0.000 0.526 101 L N 2.483 123.878 121.223 0.287 0.000 2.296 101 L HA 0.222 4.562 4.340 0.000 0.000 0.193 101 L C 0.284 177.238 176.870 0.141 0.000 1.123 101 L CA 0.751 55.699 54.840 0.180 0.000 0.805 101 L CB -0.189 41.950 42.059 0.133 0.000 1.004 101 L HN 0.560 nan 8.230 nan 0.000 0.478 102 K N -1.683 118.791 120.400 0.123 0.000 2.495 102 K HA 0.584 4.904 4.320 0.000 0.000 0.268 102 K C -1.257 175.397 176.600 0.090 0.000 1.008 102 K CA -0.881 55.458 56.287 0.086 0.000 0.882 102 K CB 1.935 34.466 32.500 0.051 0.000 1.443 102 K HN -0.267 nan 8.250 nan 0.000 0.447 103 V N 2.783 122.735 119.914 0.064 0.000 2.488 103 V HA 0.097 4.217 4.120 0.000 0.000 0.277 103 V C 1.322 177.454 176.094 0.063 0.000 1.046 103 V CA -0.218 62.116 62.300 0.056 0.000 0.986 103 V CB 0.534 32.375 31.823 0.031 0.000 0.989 103 V HN 0.736 nan 8.190 nan 0.000 0.475 104 I N 2.800 123.419 120.570 0.082 0.000 2.270 104 I HA 0.281 4.451 4.170 0.000 0.000 0.239 104 I C 1.155 177.315 176.117 0.071 0.000 1.080 104 I CA 1.240 62.599 61.300 0.097 0.000 1.383 104 I CB 0.209 38.299 38.000 0.149 0.000 1.097 104 I HN 0.778 nan 8.210 nan 0.000 0.420 105 G N 0.939 109.777 108.800 0.064 0.000 2.717 105 G HA2 0.291 4.251 3.960 0.000 0.000 0.300 105 G HA3 0.291 4.251 3.960 0.000 0.000 0.300 105 G C -1.341 173.579 174.900 0.033 0.000 1.424 105 G CA -0.704 44.423 45.100 0.044 0.000 1.033 105 G HN -0.099 nan 8.290 nan 0.000 0.577 106 K N 1.291 121.698 120.400 0.012 0.000 2.248 106 K HA 0.566 4.886 4.320 0.000 0.000 0.281 106 K C 0.761 177.347 176.600 -0.023 0.000 1.054 106 K CA -0.149 56.135 56.287 -0.005 0.000 0.903 106 K CB 1.947 34.438 32.500 -0.014 0.000 1.077 106 K HN 0.556 nan 8.250 nan 0.000 0.474 107 G N 0.420 109.198 108.800 -0.036 0.000 2.828 107 G HA2 0.078 4.038 3.960 0.000 0.000 0.244 107 G HA3 0.078 4.038 3.960 0.000 0.000 0.244 107 G C 0.467 175.246 174.900 -0.202 0.000 1.365 107 G CA -0.526 44.520 45.100 -0.090 0.000 1.041 107 G HN 0.479 nan 8.290 nan 0.000 0.560 108 S N -0.784 114.659 115.700 -0.428 0.000 2.436 108 S HA 0.070 4.540 4.470 0.000 0.000 0.228 108 S C 0.627 174.700 174.600 -0.878 0.000 1.014 108 S CA 0.829 58.557 58.200 -0.786 0.000 0.950 108 S CB -0.179 62.221 63.200 -1.334 0.000 0.784 108 S HN 0.362 nan 8.310 nan 0.000 0.504 109 F N 1.522 121.363 119.950 -0.182 0.000 2.928 109 F HA 0.585 5.112 4.527 0.000 0.000 0.337 109 F C 1.099 176.860 175.800 -0.065 0.000 1.259 109 F CA -0.288 57.620 58.000 -0.154 0.000 1.267 109 F CB 0.212 39.084 39.000 -0.213 0.000 0.986 109 F HN 0.219 nan 8.300 nan 0.000 0.507 110 G N 1.106 109.926 108.800 0.033 0.000 2.352 110 G HA2 0.039 3.999 3.960 0.000 0.000 0.324 110 G HA3 0.039 3.999 3.960 0.000 0.000 0.324 110 G C -1.369 173.538 174.900 0.012 0.000 1.249 110 G CA -1.066 44.052 45.100 0.030 0.000 1.053 110 G HN 0.299 nan 8.290 nan 0.000 0.492 111 K N -1.031 119.373 120.400 0.006 0.000 2.316 111 K HA 0.797 5.118 4.320 0.000 0.000 0.251 111 K C -0.919 175.700 176.600 0.031 0.000 0.934 111 K CA -1.005 55.285 56.287 0.005 0.000 0.802 111 K CB 2.901 35.386 32.500 -0.025 0.000 1.171 111 K HN 0.581 nan 8.250 nan 0.000 0.426 112 V N 3.946 123.893 119.914 0.055 0.000 2.435 112 V HA 0.434 4.555 4.120 0.000 0.000 0.290 112 V C -0.463 175.687 176.094 0.094 0.000 1.030 112 V CA -0.827 61.527 62.300 0.089 0.000 0.881 112 V CB 1.027 32.920 31.823 0.116 0.000 0.983 112 V HN 0.643 nan 8.190 nan 0.000 0.445 113 L N 4.636 125.933 121.223 0.124 0.000 2.381 113 L HA 0.583 4.923 4.340 0.000 0.000 0.268 113 L C -0.727 176.265 176.870 0.202 0.000 0.997 113 L CA -0.892 54.043 54.840 0.158 0.000 0.818 113 L CB 2.086 44.249 42.059 0.173 0.000 1.310 113 L HN 0.451 nan 8.230 nan 0.000 0.416 114 L N 2.774 124.100 121.223 0.171 0.000 2.361 114 L HA 0.690 5.030 4.340 0.000 0.000 0.278 114 L C -0.104 176.888 176.870 0.204 0.000 1.113 114 L CA 0.400 55.307 54.840 0.112 0.000 0.849 114 L CB 0.593 42.638 42.059 -0.023 0.000 1.155 114 L HN 0.725 nan 8.230 nan 0.000 0.452 115 A N 6.109 129.052 122.820 0.206 0.000 2.414 115 A HA 0.744 5.064 4.320 0.000 0.000 0.306 115 A C -0.852 176.884 177.584 0.254 0.000 1.054 115 A CA -0.833 51.318 52.037 0.189 0.000 0.724 115 A CB 1.165 20.185 19.000 0.032 0.000 1.267 115 A HN 0.734 nan 8.150 nan 0.000 0.418 116 R N 1.581 122.190 120.500 0.181 0.000 2.343 116 R HA 0.363 4.703 4.340 0.000 0.000 0.320 116 R C -0.992 175.360 176.300 0.088 0.000 0.956 116 R CA -0.524 55.578 56.100 0.002 0.000 0.836 116 R CB 0.565 30.715 30.300 -0.251 0.000 1.151 116 R HN 0.968 nan 8.270 nan 0.000 0.450 117 H N 3.596 122.694 119.070 0.048 0.000 3.046 117 H HA 0.002 4.558 4.556 0.000 0.000 0.303 117 H C 0.678 175.904 175.328 -0.171 0.000 1.002 117 H CA 0.902 56.875 56.048 -0.125 0.000 1.460 117 H CB 0.998 30.746 29.762 -0.024 0.000 1.493 117 H HN 0.605 nan 8.280 nan 0.000 0.559 118 K N 3.527 123.638 120.400 -0.480 0.000 2.044 118 K HA -0.228 4.093 4.320 0.000 0.000 0.210 118 K C 1.961 178.475 176.600 -0.143 0.000 1.049 118 K CA 1.628 57.762 56.287 -0.255 0.000 0.927 118 K CB -0.046 32.220 32.500 -0.389 0.000 0.713 118 K HN 0.688 nan 8.250 nan 0.000 0.443 119 A N 1.150 123.891 122.820 -0.131 0.000 1.835 119 A HA -0.145 4.175 4.320 0.000 0.000 0.213 119 A C 2.019 179.652 177.584 0.082 0.000 1.210 119 A CA 1.142 53.189 52.037 0.017 0.000 0.605 119 A CB -0.496 18.526 19.000 0.037 0.000 0.860 119 A HN 0.306 nan 8.150 nan 0.000 0.447 120 E N -1.065 119.271 120.200 0.226 0.000 2.265 120 E HA -0.029 4.321 4.350 0.000 0.000 0.196 120 E C 0.781 177.374 176.600 -0.010 0.000 0.996 120 E CA 1.377 57.803 56.400 0.043 0.000 0.832 120 E CB -0.173 29.491 29.700 -0.061 0.000 0.756 120 E HN 0.689 nan 8.360 nan 0.000 0.491 121 E N -1.166 119.020 120.200 -0.023 0.000 2.637 121 E HA -0.183 4.167 4.350 0.000 0.000 0.265 121 E C -0.179 176.264 176.600 -0.262 0.000 1.073 121 E CA 0.892 57.210 56.400 -0.137 0.000 0.778 121 E CB -2.879 26.761 29.700 -0.100 0.000 1.362 121 E HN 0.400 nan 8.360 nan 0.000 0.413 122 V N -4.026 115.722 119.914 -0.278 0.000 3.074 122 V HA 0.958 5.078 4.120 0.000 0.000 0.314 122 V C 0.146 175.909 176.094 -0.552 0.000 1.117 122 V CA -1.536 60.517 62.300 -0.412 0.000 1.014 122 V CB 1.948 33.584 31.823 -0.311 0.000 1.057 122 V HN 0.578 nan 8.190 nan 0.000 0.438 123 F N 1.719 121.506 119.950 -0.272 0.000 2.404 123 F HA 0.722 5.249 4.527 0.000 0.000 0.345 123 F C -0.247 175.341 175.800 -0.354 0.000 1.110 123 F CA -0.184 57.673 58.000 -0.238 0.000 1.130 123 F CB 0.929 39.786 39.000 -0.238 0.000 1.129 123 F HN 0.457 nan 8.300 nan 0.000 0.500 124 Y N 0.770 121.197 120.300 0.211 0.000 2.499 124 Y HA 0.634 5.184 4.550 0.000 0.000 0.347 124 Y C -0.140 175.850 175.900 0.149 0.000 0.987 124 Y CA -1.573 56.621 58.100 0.157 0.000 1.044 124 Y CB 1.934 40.438 38.460 0.075 0.000 1.245 124 Y HN 0.639 nan 8.280 nan 0.000 0.461 125 A N 2.668 125.714 122.820 0.376 0.000 2.310 125 A HA 0.585 4.905 4.320 0.000 0.000 0.300 125 A C -0.995 176.681 177.584 0.154 0.000 1.269 125 A CA -0.440 51.765 52.037 0.280 0.000 0.909 125 A CB -0.253 18.938 19.000 0.318 0.000 1.144 125 A HN 0.499 nan 8.150 nan 0.000 0.540 126 V N 4.185 124.171 119.914 0.120 0.000 2.328 126 V HA 0.259 4.380 4.120 0.000 0.000 0.278 126 V C 0.356 176.495 176.094 0.075 0.000 1.021 126 V CA -0.577 61.746 62.300 0.038 0.000 0.838 126 V CB 1.215 33.039 31.823 0.001 0.000 0.999 126 V HN 0.889 nan 8.190 nan 0.000 0.447 127 K N 4.401 124.841 120.400 0.067 0.000 2.248 127 K HA 0.585 4.905 4.320 0.000 0.000 0.281 127 K C -1.022 175.625 176.600 0.079 0.000 1.054 127 K CA -0.360 56.003 56.287 0.127 0.000 0.903 127 K CB 1.225 33.865 32.500 0.233 0.000 1.077 127 K HN 0.520 nan 8.250 nan 0.000 0.474 128 V N 5.848 125.733 119.914 -0.050 0.000 2.459 128 V HA 0.431 4.551 4.120 0.000 0.000 0.295 128 V C -0.755 175.256 176.094 -0.139 0.000 1.029 128 V CA -1.037 61.088 62.300 -0.292 0.000 0.874 128 V CB 1.198 32.742 31.823 -0.465 0.000 0.985 128 V HN 0.641 nan 8.190 nan 0.000 0.438 129 L N 4.340 125.480 121.223 -0.138 0.000 2.410 129 L HA 0.548 4.888 4.340 0.000 0.000 0.270 129 L C -0.219 176.600 176.870 -0.084 0.000 0.983 129 L CA -0.107 54.722 54.840 -0.018 0.000 0.822 129 L CB 2.173 44.330 42.059 0.163 0.000 1.285 129 L HN 0.711 nan 8.230 nan 0.000 0.409 130 Q N 3.147 122.915 119.800 -0.055 0.000 2.314 130 Q HA 0.267 4.607 4.340 0.000 0.000 0.258 130 Q C 0.918 176.911 176.000 -0.013 0.000 0.954 130 Q CA 0.488 56.260 55.803 -0.051 0.000 0.890 130 Q CB 1.173 29.890 28.738 -0.035 0.000 1.210 130 Q HN 0.786 nan 8.270 nan 0.000 0.410 131 K N 1.832 122.223 120.400 -0.015 0.000 2.365 131 K HA -0.093 4.227 4.320 0.000 0.000 0.199 131 K C 1.906 178.514 176.600 0.014 0.000 1.045 131 K CA 1.667 57.958 56.287 0.006 0.000 0.962 131 K CB -0.783 31.720 32.500 0.005 0.000 0.759 131 K HN 0.629 nan 8.250 nan 0.000 0.469 132 K N 0.137 120.543 120.400 0.010 0.000 2.486 132 K HA 0.529 4.849 4.320 0.000 0.000 0.194 132 K C 2.164 178.776 176.600 0.020 0.000 1.033 132 K CA 1.053 57.347 56.287 0.013 0.000 1.004 132 K CB -0.484 32.021 32.500 0.008 0.000 0.798 132 K HN 0.649 nan 8.250 nan 0.000 0.495 133 A N 0.253 123.090 122.820 0.029 0.000 2.238 133 A HA 0.402 4.722 4.320 0.000 0.000 0.210 133 A C 0.696 178.315 177.584 0.059 0.000 1.179 133 A CA -0.152 51.913 52.037 0.047 0.000 0.827 133 A CB -0.150 18.885 19.000 0.057 0.000 0.856 133 A HN 0.463 nan 8.150 nan 0.000 0.488 134 I N 1.440 122.037 120.570 0.046 0.000 2.396 134 I HA 0.421 4.591 4.170 0.000 0.000 0.292 134 I C 0.068 176.204 176.117 0.031 0.000 0.999 134 I CA -0.661 60.665 61.300 0.042 0.000 1.310 134 I CB 1.359 39.380 38.000 0.036 0.000 1.404 134 I HN 0.346 nan 8.210 nan 0.000 0.496 150 L N 0.198 121.414 121.223 -0.012 0.000 2.433 150 L HA 0.694 5.034 4.340 0.000 0.000 0.200 150 L C 0.409 177.242 176.870 -0.062 0.000 1.059 150 L CA 0.917 55.737 54.840 -0.034 0.000 0.835 150 L CB 0.870 42.930 42.059 0.001 0.000 1.076 150 L HN 0.536 nan 8.230 nan 0.000 0.481 151 L N 0.763 121.978 121.223 -0.013 0.000 2.296 151 L HA 0.427 4.767 4.340 0.000 0.000 0.286 151 L C -0.578 176.285 176.870 -0.011 0.000 1.023 151 L CA -0.048 54.779 54.840 -0.022 0.000 0.812 151 L CB 0.996 43.110 42.059 0.092 0.000 1.223 151 L HN 0.109 nan 8.230 nan 0.000 0.421 152 K N 4.785 125.154 120.400 -0.052 0.000 2.646 152 K HA 0.267 4.587 4.320 0.000 0.000 0.210 152 K C -0.725 175.866 176.600 -0.016 0.000 1.020 152 K CA -0.305 55.965 56.287 -0.028 0.000 1.040 152 K CB 0.359 32.827 32.500 -0.053 0.000 1.253 152 K HN 0.762 nan 8.250 nan 0.000 0.532 153 N N 2.791 121.517 118.700 0.043 0.000 2.497 153 N HA 0.079 4.819 4.740 0.000 0.000 0.268 153 N C -0.980 174.572 175.510 0.070 0.000 1.171 153 N CA 0.081 53.179 53.050 0.079 0.000 0.948 153 N CB 0.875 39.435 38.487 0.121 0.000 1.069 153 N HN 0.079 nan 8.380 nan 0.000 0.460 154 V N 3.762 123.725 119.914 0.083 0.000 2.540 154 V HA 0.300 4.420 4.120 0.000 0.000 0.302 154 V C -0.124 176.056 176.094 0.144 0.000 1.035 154 V CA -0.862 61.510 62.300 0.120 0.000 0.873 154 V CB 1.683 33.582 31.823 0.127 0.000 0.992 154 V HN 0.606 nan 8.190 nan 0.000 0.428 155 K N 4.134 124.619 120.400 0.141 0.000 2.201 155 K HA 0.586 4.906 4.320 0.000 0.000 0.278 155 K C -0.713 175.937 176.600 0.082 0.000 1.027 155 K CA -0.547 55.792 56.287 0.086 0.000 0.909 155 K CB 0.806 33.324 32.500 0.030 0.000 1.062 155 K HN 0.743 nan 8.250 nan 0.000 0.465 156 H N 2.664 121.677 119.070 -0.095 0.000 3.112 156 H HA 0.104 4.660 4.556 0.000 0.000 0.347 156 H C -2.441 172.749 175.328 -0.230 0.000 1.188 156 H CA -1.482 54.432 56.048 -0.223 0.000 1.240 156 H CB 2.246 31.908 29.762 -0.167 0.000 1.920 156 H HN 0.278 nan 8.280 nan 0.000 0.535 157 P HA -0.081 nan 4.420 nan 0.000 0.222 157 P C 0.329 177.355 177.300 -0.457 0.000 1.142 157 P CA 1.236 63.961 63.100 -0.625 0.000 0.788 157 P CB -0.016 31.054 31.700 -1.050 0.000 0.767 158 F N -2.557 117.564 119.950 0.286 0.000 2.683 158 F HA 0.294 4.821 4.527 0.000 0.000 0.306 158 F C 0.717 176.629 175.800 0.187 0.000 1.102 158 F CA -0.624 57.515 58.000 0.233 0.000 1.244 158 F CB -0.164 38.970 39.000 0.223 0.000 1.029 158 F HN -0.240 nan 8.300 nan 0.000 0.545 159 L N 0.216 121.622 121.223 0.305 0.000 2.329 159 L HA 0.480 4.820 4.340 0.000 0.000 0.279 159 L C 0.007 176.988 176.870 0.186 0.000 1.014 159 L CA -1.101 53.879 54.840 0.234 0.000 0.814 159 L CB 2.324 44.505 42.059 0.203 0.000 1.257 159 L HN -0.311 nan 8.230 nan 0.000 0.424 160 V N 2.385 122.415 119.914 0.192 0.000 2.694 160 V HA 0.167 4.287 4.120 0.000 0.000 0.306 160 V C 0.751 176.915 176.094 0.117 0.000 1.054 160 V CA 0.129 62.526 62.300 0.161 0.000 1.161 160 V CB 1.177 33.107 31.823 0.178 0.000 0.916 160 V HN 0.858 nan 8.190 nan 0.000 0.490 161 G N 6.308 115.151 108.800 0.071 0.000 2.333 161 G HA2 0.441 4.401 3.960 0.000 0.000 0.290 161 G HA3 0.441 4.401 3.960 0.000 0.000 0.290 161 G C -0.695 174.169 174.900 -0.061 0.000 1.150 161 G CA -0.552 44.537 45.100 -0.020 0.000 0.895 161 G HN 0.810 nan 8.290 nan 0.000 0.444 162 L N 3.541 124.729 121.223 -0.059 0.000 2.315 162 L HA 0.311 4.652 4.340 0.000 0.000 0.283 162 L C 1.163 177.996 176.870 -0.062 0.000 1.089 162 L CA -0.273 54.524 54.840 -0.071 0.000 0.833 162 L CB 0.061 42.101 42.059 -0.032 0.000 1.170 162 L HN 0.672 nan 8.230 nan 0.000 0.442 163 H N 5.549 124.595 119.070 -0.040 0.000 2.294 163 H HA 0.108 4.664 4.556 0.000 0.000 0.306 163 H C -0.215 175.238 175.328 0.209 0.000 1.065 163 H CA 1.931 58.013 56.048 0.057 0.000 1.343 163 H CB 0.174 29.915 29.762 -0.035 0.000 1.396 163 H HN 0.635 nan 8.280 nan 0.000 0.506 164 F N -1.031 119.014 119.950 0.158 0.000 2.773 164 F HA 0.499 5.026 4.527 0.000 0.000 0.314 164 F C -1.206 174.700 175.800 0.178 0.000 1.160 164 F CA -1.294 56.798 58.000 0.153 0.000 0.920 164 F CB 1.426 40.517 39.000 0.151 0.000 1.323 164 F HN -0.095 nan 8.300 nan 0.000 0.457 165 S N 0.899 116.834 115.700 0.392 0.000 2.548 165 S HA 0.918 5.388 4.470 0.000 0.000 0.286 165 S C -1.312 173.503 174.600 0.359 0.000 1.098 165 S CA -0.636 57.684 58.200 0.200 0.000 0.930 165 S CB 2.128 65.424 63.200 0.161 0.000 1.070 165 S HN 1.400 nan 8.310 nan 0.000 0.480 166 F N -0.910 119.076 119.950 0.061 0.000 2.662 166 F HA 0.819 5.346 4.527 0.000 0.000 0.312 166 F C -1.258 174.576 175.800 0.057 0.000 1.113 166 F CA -1.077 56.973 58.000 0.084 0.000 0.951 166 F CB 1.393 40.482 39.000 0.149 0.000 1.344 166 F HN 0.801 nan 8.300 nan 0.000 0.462 167 Q N 0.545 120.478 119.800 0.221 0.000 2.359 167 Q HA 0.692 5.032 4.340 0.000 0.000 0.274 167 Q C -1.228 174.902 176.000 0.217 0.000 1.074 167 Q CA -0.878 55.009 55.803 0.141 0.000 0.810 167 Q CB 2.602 31.367 28.738 0.046 0.000 1.342 167 Q HN 0.901 nan 8.270 nan 0.000 0.427 168 T N -1.570 113.120 114.554 0.227 0.000 2.902 168 T HA 0.614 4.964 4.350 0.000 0.000 0.287 168 T C 1.110 175.875 174.700 0.108 0.000 1.048 168 T CA -0.163 62.046 62.100 0.181 0.000 0.941 168 T CB 0.621 69.627 68.868 0.230 0.000 1.432 168 T HN 0.708 nan 8.240 nan 0.000 0.586 169 A N -0.207 122.665 122.820 0.086 0.000 2.066 169 A HA 0.068 4.389 4.320 0.000 0.000 0.218 169 A C 1.618 179.229 177.584 0.045 0.000 1.157 169 A CA 1.172 53.242 52.037 0.056 0.000 0.670 169 A CB -0.615 18.413 19.000 0.047 0.000 0.804 169 A HN 0.805 nan 8.150 nan 0.000 0.453 170 D N -1.415 119.016 120.400 0.051 0.000 2.457 170 D HA 0.163 4.803 4.640 0.000 0.000 0.254 170 D C 0.156 176.455 176.300 -0.003 0.000 1.097 170 D CA 0.532 54.547 54.000 0.025 0.000 0.870 170 D CB 0.443 41.258 40.800 0.026 0.000 1.253 170 D HN 0.333 nan 8.370 nan 0.000 0.500 171 K N 0.518 120.918 120.400 0.001 0.000 2.385 171 K HA 0.622 4.942 4.320 0.000 0.000 0.248 171 K C -0.722 175.775 176.600 -0.172 0.000 0.955 171 K CA -0.608 55.601 56.287 -0.130 0.000 0.816 171 K CB 2.835 35.184 32.500 -0.251 0.000 1.250 171 K HN -0.196 nan 8.250 nan 0.000 0.434 172 L N 2.305 123.321 121.223 -0.345 0.000 2.325 172 L HA 0.509 4.850 4.340 0.000 0.000 0.278 172 L C -1.104 175.244 176.870 -0.870 0.000 1.023 172 L CA -0.915 53.644 54.840 -0.468 0.000 0.811 172 L CB 0.742 42.588 42.059 -0.355 0.000 1.249 172 L HN 0.518 nan 8.230 nan 0.000 0.431 173 Y N 1.748 121.429 120.300 -1.031 0.000 2.409 173 Y HA 0.539 5.089 4.550 0.000 0.000 0.343 173 Y C -0.769 174.383 175.900 -1.246 0.000 0.973 173 Y CA -0.475 56.968 58.100 -1.096 0.000 1.064 173 Y CB 1.877 39.401 38.460 -1.560 0.000 1.207 173 Y HN 0.272 nan 8.280 nan 0.000 0.452 174 F N 2.271 122.055 119.950 -0.276 0.000 2.500 174 F HA 0.436 4.964 4.527 0.000 0.000 0.349 174 F C -0.665 174.897 175.800 -0.396 0.000 1.127 174 F CA -1.130 56.675 58.000 -0.325 0.000 0.998 174 F CB 1.132 39.930 39.000 -0.337 0.000 1.237 174 F HN 0.081 nan 8.300 nan 0.000 0.439 175 V N 5.521 125.225 119.914 -0.350 0.000 2.427 175 V HA 0.295 4.415 4.120 0.000 0.000 0.268 175 V C 0.203 176.145 176.094 -0.252 0.000 1.046 175 V CA -0.170 61.854 62.300 -0.459 0.000 0.970 175 V CB 0.440 31.654 31.823 -1.016 0.000 1.001 175 V HN 0.573 nan 8.190 nan 0.000 0.476 176 L N 3.181 124.365 121.223 -0.065 0.000 2.286 176 L HA 0.633 4.973 4.340 0.000 0.000 0.265 176 L C -0.084 177.010 176.870 0.374 0.000 1.012 176 L CA -1.163 53.736 54.840 0.099 0.000 0.818 176 L CB 1.377 43.413 42.059 -0.039 0.000 1.337 176 L HN 0.375 nan 8.230 nan 0.000 0.438 177 D N 0.505 121.149 120.400 0.406 0.000 2.458 177 D HA -0.019 4.621 4.640 0.000 0.000 0.243 177 D C -0.718 175.779 176.300 0.328 0.000 1.146 177 D CA 0.361 54.615 54.000 0.423 0.000 0.877 177 D CB 0.704 41.688 40.800 0.306 0.000 1.176 177 D HN 0.262 nan 8.370 nan 0.000 0.461 178 Y N 4.196 124.611 120.300 0.192 0.000 2.585 178 Y HA 0.144 4.694 4.550 0.000 0.000 0.354 178 Y C -0.326 175.647 175.900 0.121 0.000 1.024 178 Y CA -0.771 57.414 58.100 0.141 0.000 1.321 178 Y CB -0.031 38.502 38.460 0.122 0.000 1.151 178 Y HN 0.156 nan 8.280 nan 0.000 0.525 179 I N 7.626 128.027 120.570 -0.282 0.000 2.322 179 I HA 0.025 4.195 4.170 0.000 0.000 0.292 179 I C 0.570 176.368 176.117 -0.533 0.000 1.060 179 I CA -0.073 61.073 61.300 -0.258 0.000 1.309 179 I CB 0.513 38.489 38.000 -0.039 0.000 1.415 179 I HN 0.714 nan 8.210 nan 0.000 0.492 180 N N 4.516 122.930 118.700 -0.478 0.000 2.282 180 N HA -0.018 4.722 4.740 0.000 0.000 0.185 180 N C 1.436 176.880 175.510 -0.110 0.000 1.099 180 N CA 0.431 53.221 53.050 -0.433 0.000 0.878 180 N CB -0.133 38.198 38.487 -0.260 0.000 0.993 180 N HN 0.558 nan 8.380 nan 0.000 0.481 181 G N -0.179 108.610 108.800 -0.019 0.000 2.535 181 G HA2 0.291 4.251 3.960 0.000 0.000 0.218 181 G HA3 0.291 4.251 3.960 0.000 0.000 0.218 181 G C 0.741 175.790 174.900 0.250 0.000 1.122 181 G CA 0.455 45.623 45.100 0.113 0.000 0.769 181 G HN 0.767 nan 8.290 nan 0.000 0.549 182 G N -0.640 108.237 108.800 0.129 0.000 2.690 182 G HA2 -0.117 3.843 3.960 0.000 0.000 0.686 182 G HA3 -0.117 3.843 3.960 0.000 0.000 0.686 182 G C -0.433 174.576 174.900 0.181 0.000 1.277 182 G CA -0.481 44.678 45.100 0.098 0.000 0.799 182 G HN 0.436 nan 8.290 nan 0.000 0.613 183 E N -0.008 120.257 120.200 0.110 0.000 2.452 183 E HA 0.170 4.520 4.350 0.000 0.000 0.261 183 E C 1.651 178.437 176.600 0.310 0.000 0.987 183 E CA -0.064 56.453 56.400 0.194 0.000 0.926 183 E CB 1.003 30.802 29.700 0.165 0.000 0.934 183 E HN 0.636 nan 8.360 nan 0.000 0.452 184 L N 3.656 125.089 121.223 0.350 0.000 2.043 184 L HA -0.214 4.126 4.340 0.000 0.000 0.212 184 L C 1.481 178.537 176.870 0.310 0.000 1.075 184 L CA 1.860 56.900 54.840 0.333 0.000 0.752 184 L CB -0.224 41.943 42.059 0.179 0.000 0.891 184 L HN 0.570 nan 8.230 nan 0.000 0.432 185 F N -1.905 118.135 119.950 0.150 0.000 2.558 185 F HA -0.088 4.440 4.527 0.000 0.000 0.298 185 F C 2.182 178.007 175.800 0.042 0.000 1.119 185 F CA 0.963 59.009 58.000 0.076 0.000 1.451 185 F CB -0.854 38.186 39.000 0.067 0.000 1.091 185 F HN 0.243 nan 8.300 nan 0.000 0.563 186 Y N 0.348 120.692 120.300 0.073 0.000 2.163 186 Y HA -0.254 4.296 4.550 0.000 0.000 0.288 186 Y C 2.617 178.437 175.900 -0.134 0.000 1.136 186 Y CA 1.899 59.951 58.100 -0.080 0.000 1.147 186 Y CB -0.776 37.574 38.460 -0.183 0.000 0.987 186 Y HN 0.081 nan 8.280 nan 0.000 0.509 187 H N -0.502 118.480 119.070 -0.146 0.000 2.389 187 H HA -0.132 4.424 4.556 0.000 0.000 0.299 187 H C 2.253 177.437 175.328 -0.241 0.000 1.081 187 H CA 1.569 57.465 56.048 -0.252 0.000 1.345 187 H CB -0.513 29.226 29.762 -0.038 0.000 1.393 187 H HN 0.414 nan 8.280 nan 0.000 0.520 188 L N 1.533 122.642 121.223 -0.191 0.000 2.017 188 L HA -0.177 4.164 4.340 0.000 0.000 0.208 188 L C 2.675 179.292 176.870 -0.421 0.000 1.073 188 L CA 1.686 56.120 54.840 -0.678 0.000 0.745 188 L CB -0.731 40.802 42.059 -0.878 0.000 0.894 188 L HN 0.191 nan 8.230 nan 0.000 0.432 189 Q N 0.039 119.687 119.800 -0.254 0.000 2.096 189 Q HA -0.264 4.077 4.340 0.000 0.000 0.204 189 Q C 2.285 178.164 176.000 -0.201 0.000 0.982 189 Q CA 1.856 57.552 55.803 -0.179 0.000 0.850 189 Q CB -0.317 28.368 28.738 -0.087 0.000 0.901 189 Q HN 0.536 nan 8.270 nan 0.000 0.422 190 R N -0.117 120.220 120.500 -0.272 0.000 2.285 190 R HA -0.056 4.284 4.340 0.000 0.000 0.213 190 R C 1.052 177.244 176.300 -0.180 0.000 1.068 190 R CA 1.172 57.125 56.100 -0.245 0.000 1.004 190 R CB 0.203 30.284 30.300 -0.365 0.000 0.873 190 R HN 0.404 nan 8.270 nan 0.000 0.467 191 E N -1.543 118.539 120.200 -0.197 0.000 2.601 191 E HA 0.131 4.481 4.350 0.000 0.000 0.219 191 E C 0.965 177.460 176.600 -0.176 0.000 0.964 191 E CA 0.493 56.799 56.400 -0.158 0.000 1.050 191 E CB 0.931 30.563 29.700 -0.112 0.000 1.068 191 E HN 0.291 nan 8.360 nan 0.000 0.496 192 R N -0.330 120.048 120.500 -0.202 0.000 2.299 192 R HA -0.272 4.068 4.340 0.000 0.000 0.153 192 R C 0.763 176.908 176.300 -0.258 0.000 0.885 192 R CA 1.864 57.851 56.100 -0.188 0.000 1.883 192 R CB -2.938 27.285 30.300 -0.127 0.000 0.864 192 R HN 0.608 nan 8.270 nan 0.000 0.666 193 C N -3.891 115.234 119.300 -0.292 0.000 3.321 193 C HA 0.934 5.394 4.460 0.000 0.000 0.329 193 C C -0.745 174.073 174.990 -0.286 0.000 1.394 193 C CA -1.618 57.180 59.018 -0.366 0.000 1.291 193 C CB 1.108 28.703 27.740 -0.241 0.000 1.606 193 C HN 1.040 nan 8.230 nan 0.000 0.463 194 F N 1.367 121.233 119.950 -0.140 0.000 2.425 194 F HA 0.718 5.245 4.527 0.000 0.000 0.331 194 F C 0.543 176.275 175.800 -0.113 0.000 1.085 194 F CA -1.371 56.563 58.000 -0.110 0.000 1.028 194 F CB 0.897 39.865 39.000 -0.053 0.000 1.177 194 F HN 0.534 nan 8.300 nan 0.000 0.487 195 L N 2.309 123.601 121.223 0.114 0.000 2.467 195 L HA 0.097 4.437 4.340 0.000 0.000 0.270 195 L C 1.595 178.468 176.870 0.005 0.000 1.205 195 L CA -0.023 54.822 54.840 0.008 0.000 0.828 195 L CB 0.376 42.416 42.059 -0.033 0.000 1.101 195 L HN 0.678 nan 8.230 nan 0.000 0.479 196 E N 1.766 121.958 120.200 -0.014 0.000 2.085 196 E HA -0.181 4.169 4.350 0.000 0.000 0.194 196 E C -0.798 175.778 176.600 -0.040 0.000 0.994 196 E CA 1.356 57.768 56.400 0.021 0.000 0.801 196 E CB -0.767 28.954 29.700 0.034 0.000 0.743 196 E HN 0.639 nan 8.360 nan 0.000 0.453 197 P HA -0.158 nan 4.420 nan 0.000 0.217 197 P C 1.265 178.462 177.300 -0.172 0.000 1.150 197 P CA 1.225 64.232 63.100 -0.155 0.000 0.832 197 P CB -0.009 31.600 31.700 -0.151 0.000 0.787 198 R N 0.493 120.870 120.500 -0.204 0.000 2.080 198 R HA -0.094 4.246 4.340 0.000 0.000 0.236 198 R C 2.128 178.219 176.300 -0.349 0.000 1.137 198 R CA 2.049 57.925 56.100 -0.373 0.000 0.943 198 R CB -1.414 28.674 30.300 -0.353 0.000 0.846 198 R HN 0.056 nan 8.270 nan 0.000 0.431 199 A N 0.619 123.406 122.820 -0.055 0.000 1.898 199 A HA -0.160 4.160 4.320 0.000 0.000 0.216 199 A C 2.251 179.958 177.584 0.204 0.000 1.181 199 A CA 1.583 53.715 52.037 0.158 0.000 0.620 199 A CB -0.666 18.464 19.000 0.216 0.000 0.819 199 A HN 0.464 nan 8.150 nan 0.000 0.442 200 R N -1.492 119.107 120.500 0.165 0.000 2.083 200 R HA -0.196 4.144 4.340 0.000 0.000 0.237 200 R C 1.964 178.382 176.300 0.196 0.000 1.137 200 R CA 2.019 58.229 56.100 0.185 0.000 0.951 200 R CB -0.574 29.552 30.300 -0.291 0.000 0.851 200 R HN 0.464 nan 8.270 nan 0.000 0.434 201 F N 0.570 120.429 119.950 -0.152 0.000 2.043 201 F HA -0.310 4.217 4.527 0.000 0.000 0.297 201 F C 1.664 177.384 175.800 -0.133 0.000 1.121 201 F CA 1.857 59.714 58.000 -0.238 0.000 1.199 201 F CB -0.507 38.212 39.000 -0.468 0.000 0.968 201 F HN 0.054 nan 8.300 nan 0.000 0.478 202 Y N 0.350 120.733 120.300 0.138 0.000 2.181 202 Y HA -0.088 4.463 4.550 0.000 0.000 0.288 202 Y C 2.627 178.544 175.900 0.028 0.000 1.146 202 Y CA 0.767 58.889 58.100 0.036 0.000 1.164 202 Y CB -1.692 36.826 38.460 0.098 0.000 0.982 202 Y HN 0.175 nan 8.280 nan 0.000 0.515 203 A N 0.112 123.126 122.820 0.324 0.000 1.933 203 A HA -0.114 4.207 4.320 0.000 0.000 0.218 203 A C 2.490 180.252 177.584 0.297 0.000 1.175 203 A CA 1.916 54.179 52.037 0.376 0.000 0.628 203 A CB -1.164 18.168 19.000 0.554 0.000 0.814 203 A HN 0.396 nan 8.150 nan 0.000 0.444 204 A N -0.232 122.707 122.820 0.197 0.000 1.898 204 A HA -0.137 4.183 4.320 0.000 0.000 0.216 204 A C 1.935 179.463 177.584 -0.094 0.000 1.181 204 A CA 1.501 53.470 52.037 -0.113 0.000 0.620 204 A CB -0.457 18.310 19.000 -0.390 0.000 0.819 204 A HN 0.627 nan 8.150 nan 0.000 0.442 205 E N -0.302 119.683 120.200 -0.357 0.000 2.072 205 E HA -0.128 4.222 4.350 0.000 0.000 0.191 205 E C 1.898 178.253 176.600 -0.409 0.000 0.985 205 E CA 1.165 57.111 56.400 -0.756 0.000 0.801 205 E CB -0.287 28.651 29.700 -1.271 0.000 0.750 205 E HN 0.706 nan 8.360 nan 0.000 0.452 206 I N 1.403 121.885 120.570 -0.148 0.000 2.202 206 I HA -0.253 3.917 4.170 0.000 0.000 0.242 206 I C 2.646 178.798 176.117 0.058 0.000 1.091 206 I CA 0.933 62.218 61.300 -0.025 0.000 1.368 206 I CB -0.382 37.643 38.000 0.041 0.000 1.058 206 I HN 0.044 nan 8.210 nan 0.000 0.410 207 A N 1.019 123.957 122.820 0.197 0.000 1.892 207 A HA -0.294 4.026 4.320 0.000 0.000 0.218 207 A C 2.538 180.325 177.584 0.339 0.000 1.188 207 A CA 2.731 55.020 52.037 0.420 0.000 0.631 207 A CB -1.089 18.188 19.000 0.463 0.000 0.822 207 A HN 0.545 nan 8.150 nan 0.000 0.447 208 S N 0.141 116.016 115.700 0.292 0.000 2.368 208 S HA 0.003 4.473 4.470 0.000 0.000 0.225 208 S C 2.122 176.623 174.600 -0.166 0.000 1.030 208 S CA 1.551 59.748 58.200 -0.005 0.000 0.999 208 S CB -0.789 62.671 63.200 0.432 0.000 0.844 208 S HN 1.026 nan 8.310 nan 0.000 0.459 209 A N 1.921 124.688 122.820 -0.088 0.000 1.933 209 A HA 0.149 4.469 4.320 0.000 0.000 0.218 209 A C 2.359 179.763 177.584 -0.299 0.000 1.175 209 A CA 1.437 53.247 52.037 -0.380 0.000 0.628 209 A CB -0.842 18.056 19.000 -0.170 0.000 0.814 209 A HN 0.562 nan 8.150 nan 0.000 0.444 210 L N -0.854 120.203 121.223 -0.277 0.000 2.056 210 L HA -0.087 4.254 4.340 0.000 0.000 0.207 210 L C 2.850 179.311 176.870 -0.681 0.000 1.078 210 L CA 1.069 55.607 54.840 -0.503 0.000 0.749 210 L CB -0.812 40.907 42.059 -0.566 0.000 0.901 210 L HN 0.476 nan 8.230 nan 0.000 0.433 211 G N -1.043 107.534 108.800 -0.370 0.000 2.418 211 G HA2 -0.347 3.614 3.960 0.000 0.000 0.217 211 G HA3 -0.347 3.614 3.960 0.000 0.000 0.217 211 G C 1.510 176.266 174.900 -0.239 0.000 1.158 211 G CA 0.711 45.646 45.100 -0.275 0.000 0.771 211 G HN 0.335 nan 8.290 nan 0.000 0.545 212 Y N 1.061 121.133 120.300 -0.380 0.000 2.181 212 Y HA -0.002 4.548 4.550 0.000 0.000 0.288 212 Y C 2.549 178.366 175.900 -0.139 0.000 1.146 212 Y CA 1.280 59.264 58.100 -0.194 0.000 1.164 212 Y CB -0.227 38.161 38.460 -0.120 0.000 0.982 212 Y HN 0.112 nan 8.280 nan 0.000 0.515 213 L N -0.838 120.252 121.223 -0.222 0.000 2.046 213 L HA -0.274 4.066 4.340 0.000 0.000 0.208 213 L C 2.349 179.127 176.870 -0.153 0.000 1.077 213 L CA 1.827 56.531 54.840 -0.227 0.000 0.747 213 L CB -0.717 41.236 42.059 -0.176 0.000 0.896 213 L HN 0.354 nan 8.230 nan 0.000 0.432 214 H N -1.208 117.799 119.070 -0.107 0.000 2.387 214 H HA -0.149 4.407 4.556 0.000 0.000 0.299 214 H C 2.535 177.827 175.328 -0.060 0.000 1.090 214 H CA 1.153 57.169 56.048 -0.054 0.000 1.332 214 H CB 0.052 29.833 29.762 0.032 0.000 1.386 214 H HN 0.413 nan 8.280 nan 0.000 0.516 215 S N 0.915 116.618 115.700 0.005 0.000 2.419 215 S HA -0.095 4.375 4.470 0.000 0.000 0.233 215 S C 1.630 176.161 174.600 -0.115 0.000 1.016 215 S CA 0.840 59.008 58.200 -0.053 0.000 0.974 215 S CB -0.272 62.868 63.200 -0.099 0.000 0.786 215 S HN 0.347 nan 8.310 nan 0.000 0.492 216 L N 1.057 122.167 121.223 -0.187 0.000 2.653 216 L HA 0.368 4.708 4.340 0.000 0.000 0.231 216 L C 0.614 177.434 176.870 -0.083 0.000 1.153 216 L CA -0.092 54.651 54.840 -0.163 0.000 0.933 216 L CB -0.817 41.092 42.059 -0.251 0.000 1.175 216 L HN 0.283 nan 8.230 nan 0.000 0.473 217 N N 0.941 119.620 118.700 -0.036 0.000 2.747 217 N HA -0.202 4.538 4.740 0.000 0.000 0.249 217 N C -0.665 174.841 175.510 -0.007 0.000 1.107 217 N CA 0.563 53.609 53.050 -0.007 0.000 0.707 217 N CB -1.055 37.423 38.487 -0.016 0.000 1.054 217 N HN 0.345 nan 8.380 nan 0.000 0.555 218 I N -0.074 120.497 120.570 0.002 0.000 2.406 218 I HA 0.395 4.565 4.170 0.000 0.000 0.290 218 I C 0.062 176.218 176.117 0.065 0.000 0.999 218 I CA -1.069 60.222 61.300 -0.015 0.000 1.124 218 I CB 1.846 39.803 38.000 -0.072 0.000 1.289 218 I HN -0.219 nan 8.210 nan 0.000 0.441 219 V N 6.199 126.135 119.914 0.036 0.000 2.435 219 V HA 0.127 4.248 4.120 0.000 0.000 0.290 219 V C 0.434 176.529 176.094 0.002 0.000 1.030 219 V CA -0.319 62.035 62.300 0.089 0.000 0.881 219 V CB 1.552 33.411 31.823 0.059 0.000 0.983 219 V HN 0.680 nan 8.190 nan 0.000 0.445 220 Y N 3.932 124.187 120.300 -0.074 0.000 2.352 220 Y HA -0.153 4.397 4.550 0.000 0.000 0.292 220 Y C 2.051 177.879 175.900 -0.120 0.000 1.136 220 Y CA 1.880 59.914 58.100 -0.109 0.000 1.227 220 Y CB 0.069 38.467 38.460 -0.103 0.000 0.991 220 Y HN 0.770 nan 8.280 nan 0.000 0.545 221 R N -1.088 119.458 120.500 0.077 0.000 1.242 221 R HA -0.270 4.071 4.340 0.000 0.000 0.031 221 R C -0.599 175.745 176.300 0.072 0.000 0.958 221 R CA 1.824 57.864 56.100 -0.101 0.000 1.982 221 R CB -1.849 28.148 30.300 -0.504 0.000 0.179 221 R HN 0.475 nan 8.270 nan 0.000 0.729 222 D N 0.596 121.081 120.400 0.141 0.000 2.552 222 D HA 0.312 4.952 4.640 0.000 0.000 0.285 222 D C -0.904 175.579 176.300 0.304 0.000 1.206 222 D CA -0.540 53.583 54.000 0.205 0.000 0.826 222 D CB 0.652 41.527 40.800 0.125 0.000 1.179 222 D HN 0.133 nan 8.370 nan 0.000 0.508 223 L N 1.107 122.512 121.223 0.303 0.000 2.418 223 L HA 0.355 4.695 4.340 0.000 0.000 0.274 223 L C -0.312 176.672 176.870 0.190 0.000 1.135 223 L CA 0.605 55.544 54.840 0.166 0.000 0.870 223 L CB 0.162 42.169 42.059 -0.087 0.000 1.154 223 L HN 0.175 nan 8.230 nan 0.000 0.462 224 K N 5.666 126.130 120.400 0.108 0.000 2.328 224 K HA 0.461 4.781 4.320 0.000 0.000 0.246 224 K C -2.033 174.503 176.600 -0.106 0.000 0.955 224 K CA -1.677 54.581 56.287 -0.047 0.000 0.817 224 K CB 1.607 34.063 32.500 -0.073 0.000 1.208 224 K HN 0.210 nan 8.250 nan 0.000 0.432 225 P HA -0.259 nan 4.420 nan 0.000 0.218 225 P C 0.662 177.815 177.300 -0.246 0.000 1.146 225 P CA 1.358 64.043 63.100 -0.691 0.000 0.813 225 P CB 0.156 31.042 31.700 -1.356 0.000 0.778 226 E N -0.658 119.454 120.200 -0.147 0.000 2.427 226 E HA -0.100 4.250 4.350 0.000 0.000 0.196 226 E C 1.052 177.678 176.600 0.043 0.000 1.028 226 E CA 0.762 57.145 56.400 -0.028 0.000 0.864 226 E CB -0.928 28.752 29.700 -0.032 0.000 0.813 226 E HN 0.368 nan 8.360 nan 0.000 0.514 227 N N 0.420 119.156 118.700 0.060 0.000 2.336 227 N HA 0.195 4.935 4.740 0.000 0.000 0.189 227 N C -0.427 175.175 175.510 0.152 0.000 1.113 227 N CA -0.104 53.028 53.050 0.136 0.000 0.858 227 N CB 0.439 39.049 38.487 0.205 0.000 0.970 227 N HN 0.142 nan 8.380 nan 0.000 0.471 228 I N 2.004 122.658 120.570 0.141 0.000 2.355 228 I HA 0.336 4.507 4.170 0.000 0.000 0.288 228 I C -0.784 175.452 176.117 0.197 0.000 0.999 228 I CA -0.515 60.895 61.300 0.183 0.000 1.163 228 I CB 1.150 39.302 38.000 0.254 0.000 1.316 228 I HN -0.176 nan 8.210 nan 0.000 0.454 229 L N 6.206 127.534 121.223 0.174 0.000 2.333 229 L HA 0.647 4.987 4.340 0.000 0.000 0.263 229 L C -0.726 176.243 176.870 0.164 0.000 1.014 229 L CA -0.920 54.020 54.840 0.167 0.000 0.820 229 L CB 2.111 44.249 42.059 0.132 0.000 1.352 229 L HN 0.388 nan 8.230 nan 0.000 0.421 230 L N 0.923 122.252 121.223 0.177 0.000 2.322 230 L HA 0.399 4.739 4.340 0.000 0.000 0.279 230 L C -0.488 176.474 176.870 0.153 0.000 1.036 230 L CA -0.818 54.126 54.840 0.174 0.000 0.807 230 L CB 1.582 43.742 42.059 0.168 0.000 1.226 230 L HN 0.649 nan 8.230 nan 0.000 0.433 231 D N -0.176 120.323 120.400 0.166 0.000 2.433 231 D HA 0.072 4.712 4.640 0.000 0.000 0.255 231 D C 1.168 177.521 176.300 0.088 0.000 1.226 231 D CA -0.242 53.833 54.000 0.124 0.000 1.015 231 D CB 0.615 41.512 40.800 0.162 0.000 1.091 231 D HN 0.521 nan 8.370 nan 0.000 0.527 232 S N -0.675 115.061 115.700 0.060 0.000 2.423 232 S HA -0.345 4.125 4.470 0.000 0.000 0.238 232 S C 1.518 176.127 174.600 0.016 0.000 1.028 232 S CA 1.476 59.696 58.200 0.034 0.000 1.000 232 S CB -0.681 62.544 63.200 0.041 0.000 0.797 232 S HN 0.620 nan 8.310 nan 0.000 0.487 233 Q N 0.359 120.192 119.800 0.056 0.000 2.297 233 Q HA 0.351 4.691 4.340 0.000 0.000 0.203 233 Q C 1.404 177.372 176.000 -0.053 0.000 0.931 233 Q CA 0.479 56.301 55.803 0.032 0.000 0.885 233 Q CB 0.183 29.011 28.738 0.149 0.000 0.991 233 Q HN 0.792 nan 8.270 nan 0.000 0.498 234 G N 0.410 109.213 108.800 0.005 0.000 2.148 234 G HA2 -0.122 3.839 3.960 0.000 0.000 0.120 234 G HA3 -0.122 3.839 3.960 0.000 0.000 0.120 234 G C -0.468 174.480 174.900 0.079 0.000 1.034 234 G CA -0.710 44.379 45.100 -0.020 0.000 0.710 234 G HN 0.217 nan 8.290 nan 0.000 0.495 235 H N 0.224 119.470 119.070 0.293 0.000 2.472 235 H HA 0.403 4.959 4.556 0.000 0.000 0.335 235 H C 0.762 176.285 175.328 0.325 0.000 1.136 235 H CA -0.484 55.805 56.048 0.402 0.000 1.264 235 H CB 1.410 31.423 29.762 0.419 0.000 1.486 235 H HN 0.028 nan 8.280 nan 0.000 0.517 236 I N 3.271 124.077 120.570 0.394 0.000 2.683 236 I HA -0.093 4.077 4.170 0.000 0.000 0.286 236 I C 0.324 176.637 176.117 0.327 0.000 1.175 236 I CA 0.436 61.876 61.300 0.234 0.000 1.429 236 I CB 0.104 38.122 38.000 0.030 0.000 1.371 236 I HN 0.161 nan 8.210 nan 0.000 0.569 237 V N 7.968 128.036 119.914 0.257 0.000 2.483 237 V HA 0.392 4.512 4.120 0.000 0.000 0.297 237 V C 0.076 176.301 176.094 0.218 0.000 1.027 237 V CA -0.696 61.759 62.300 0.258 0.000 0.855 237 V CB 2.003 33.956 31.823 0.217 0.000 0.995 237 V HN 0.423 nan 8.190 nan 0.000 0.424 238 L N 3.870 125.235 121.223 0.236 0.000 2.312 238 L HA 0.392 4.732 4.340 0.000 0.000 0.281 238 L C 1.659 178.686 176.870 0.263 0.000 1.070 238 L CA -0.270 54.717 54.840 0.246 0.000 0.805 238 L CB 1.893 44.115 42.059 0.270 0.000 1.174 238 L HN 0.861 nan 8.230 nan 0.000 0.434 239 T N -2.980 111.730 114.554 0.260 0.000 3.067 239 T HA -0.066 4.284 4.350 0.000 0.000 0.261 239 T C 0.658 175.503 174.700 0.242 0.000 1.110 239 T CA -0.118 62.127 62.100 0.242 0.000 1.113 239 T CB -0.084 68.909 68.868 0.207 0.000 0.917 239 T HN 0.525 nan 8.240 nan 0.000 0.499 240 D N 1.254 121.738 120.400 0.140 0.000 2.450 240 D HA 0.047 4.687 4.640 0.000 0.000 0.247 240 D C 0.169 176.439 176.300 -0.050 0.000 1.162 240 D CA -0.191 53.710 54.000 -0.165 0.000 0.879 240 D CB 0.499 40.939 40.800 -0.600 0.000 1.163 240 D HN 0.495 nan 8.370 nan 0.000 0.472 241 F N 0.926 120.777 119.950 -0.165 0.000 2.767 241 F HA 0.440 4.967 4.527 0.000 0.000 0.323 241 F C 1.134 176.832 175.800 -0.169 0.000 1.091 241 F CA 0.001 57.925 58.000 -0.126 0.000 1.192 241 F CB 0.425 39.368 39.000 -0.096 0.000 1.056 241 F HN 0.444 nan 8.300 nan 0.000 0.571 242 G N 1.466 109.940 108.800 -0.544 0.000 2.174 242 G HA2 -0.105 3.855 3.960 0.000 0.000 0.140 242 G HA3 -0.105 3.855 3.960 0.000 0.000 0.140 242 G C -0.368 174.241 174.900 -0.484 0.000 1.031 242 G CA -0.464 44.400 45.100 -0.392 0.000 0.728 242 G HN 0.260 nan 8.290 nan 0.000 0.496 243 L N 1.393 122.144 121.223 -0.788 0.000 2.477 243 L HA 0.266 4.606 4.340 0.000 0.000 0.272 243 L C 1.452 177.983 176.870 -0.565 0.000 1.157 243 L CA -0.489 53.940 54.840 -0.684 0.000 0.889 243 L CB 0.923 42.449 42.059 -0.888 0.000 1.158 243 L HN 0.345 nan 8.230 nan 0.000 0.473 244 C N 5.617 124.684 119.300 -0.388 0.000 2.663 244 C HA 0.014 4.474 4.460 0.000 0.000 0.379 244 C C 1.762 176.523 174.990 -0.381 0.000 1.255 244 C CA -0.500 58.326 59.018 -0.319 0.000 1.503 244 C CB -1.105 26.519 27.740 -0.193 0.000 2.187 244 C HN 0.867 nan 8.230 nan 0.000 0.580 245 K N 2.362 122.468 120.400 -0.490 0.000 2.148 245 K HA -0.074 4.246 4.320 0.000 0.000 0.204 245 K C 1.805 178.277 176.600 -0.214 0.000 1.050 245 K CA 1.133 57.055 56.287 -0.609 0.000 0.942 245 K CB 0.049 32.138 32.500 -0.685 0.000 0.724 245 K HN 0.796 nan 8.250 nan 0.000 0.446 246 E N 0.971 121.084 120.200 -0.144 0.000 2.357 246 E HA -0.095 4.256 4.350 0.000 0.000 0.194 246 E C -0.080 176.512 176.600 -0.015 0.000 1.177 246 E CA 0.527 56.908 56.400 -0.032 0.000 0.998 246 E CB -0.171 29.509 29.700 -0.033 0.000 1.106 246 E HN 0.187 nan 8.360 nan 0.000 0.470 247 N N 0.415 119.100 118.700 -0.025 0.000 2.142 247 N HA 0.242 4.982 4.740 0.000 0.000 0.233 247 N C -0.627 174.905 175.510 0.037 0.000 1.335 247 N CA -0.118 52.929 53.050 -0.005 0.000 0.837 247 N CB 0.992 39.456 38.487 -0.039 0.000 1.238 247 N HN 0.162 nan 8.380 nan 0.000 0.501 248 I N 1.535 122.171 120.570 0.110 0.000 2.389 248 I HA 0.271 4.441 4.170 0.000 0.000 0.288 248 I C 0.507 176.835 176.117 0.353 0.000 0.999 248 I CA -0.666 60.762 61.300 0.214 0.000 1.129 248 I CB 1.531 39.692 38.000 0.268 0.000 1.288 248 I HN -0.051 nan 8.210 nan 0.000 0.444 249 E N 7.073 127.398 120.200 0.210 0.000 2.166 249 E HA 0.293 4.643 4.350 0.000 0.000 0.279 249 E C -0.661 176.042 176.600 0.173 0.000 1.095 249 E CA -0.288 56.192 56.400 0.133 0.000 0.888 249 E CB 0.179 29.913 29.700 0.056 0.000 1.041 249 E HN 0.686 nan 8.360 nan 0.000 0.414 250 H N -0.057 119.015 119.070 0.004 0.000 3.046 250 H HA 0.418 4.974 4.556 0.000 0.000 0.363 250 H C -1.326 173.969 175.328 -0.054 0.000 1.203 250 H CA -1.433 54.585 56.048 -0.049 0.000 1.169 250 H CB 0.801 30.484 29.762 -0.133 0.000 1.851 250 H HN 0.300 nan 8.280 nan 0.000 0.546 251 N N 1.169 119.847 118.700 -0.037 0.000 2.405 251 N HA 0.055 4.795 4.740 0.000 0.000 0.260 251 N C 0.641 176.126 175.510 -0.042 0.000 1.152 251 N CA 0.321 53.328 53.050 -0.071 0.000 0.948 251 N CB 0.870 39.337 38.487 -0.034 0.000 1.111 251 N HN 0.630 nan 8.380 nan 0.000 0.485 252 S N -0.896 114.744 115.700 -0.099 0.000 2.597 252 S HA -0.003 4.468 4.470 0.000 0.000 0.224 252 S C 0.471 175.062 174.600 -0.014 0.000 0.955 252 S CA -0.738 57.445 58.200 -0.028 0.000 0.933 252 S CB -0.808 62.360 63.200 -0.053 0.000 0.788 252 S HN 0.530 nan 8.310 nan 0.000 0.488 253 T N 2.234 116.774 114.554 -0.024 0.000 2.905 253 T HA 0.280 4.630 4.350 0.000 0.000 0.299 253 T C 0.305 175.010 174.700 0.009 0.000 1.024 253 T CA -0.057 62.035 62.100 -0.012 0.000 1.151 253 T CB 0.196 69.052 68.868 -0.020 0.000 0.987 253 T HN 0.443 nan 8.240 nan 0.000 0.535 254 T N 0.579 115.148 114.554 0.026 0.000 2.824 254 T HA 0.593 4.943 4.350 0.000 0.000 0.280 254 T C 0.411 175.121 174.700 0.017 0.000 0.995 254 T CA -0.889 61.240 62.100 0.048 0.000 1.009 254 T CB 1.181 70.125 68.868 0.127 0.000 0.955 254 T HN 0.891 nan 8.240 nan 0.000 0.452 255 S N 2.546 118.249 115.700 0.005 0.000 2.614 255 S HA 0.237 4.707 4.470 0.000 0.000 0.265 255 S C 1.268 175.838 174.600 -0.051 0.000 1.303 255 S CA -0.572 57.616 58.200 -0.019 0.000 1.000 255 S CB 0.497 63.696 63.200 -0.001 0.000 0.935 255 S HN 0.738 nan 8.310 nan 0.000 0.551 256 T N 0.832 115.321 114.554 -0.108 0.000 2.698 256 T HA 0.122 4.472 4.350 0.000 0.000 0.260 256 T C 0.126 174.721 174.700 -0.175 0.000 1.044 256 T CA 0.982 62.945 62.100 -0.227 0.000 1.149 256 T CB -0.463 68.165 68.868 -0.400 0.000 0.864 256 T HN 0.586 nan 8.240 nan 0.000 0.419 257 F N 0.005 119.921 119.950 -0.056 0.000 2.458 257 F HA 0.366 4.893 4.527 0.000 0.000 0.330 257 F C 0.465 176.239 175.800 -0.045 0.000 1.082 257 F CA -1.388 56.575 58.000 -0.062 0.000 0.995 257 F CB 1.090 40.065 39.000 -0.042 0.000 1.170 257 F HN 0.166 nan 8.300 nan 0.000 0.478 258 C N 2.298 121.699 119.300 0.169 0.000 3.630 258 C HA -0.096 4.364 4.460 0.000 0.000 0.297 258 C C 0.981 176.015 174.990 0.074 0.000 1.219 258 C CA -0.523 58.558 59.018 0.104 0.000 2.284 258 C CB -2.699 25.103 27.740 0.102 0.000 1.430 258 C HN 1.151 nan 8.230 nan 0.000 0.573 259 G N 1.358 110.186 108.800 0.047 0.000 2.651 259 G HA2 0.498 4.458 3.960 0.000 0.000 0.260 259 G HA3 0.498 4.458 3.960 0.000 0.000 0.260 259 G C 0.173 175.094 174.900 0.035 0.000 1.216 259 G CA 0.059 45.178 45.100 0.032 0.000 0.913 259 G HN 0.686 nan 8.290 nan 0.000 0.535 260 T N 2.374 116.940 114.554 0.020 0.000 2.853 260 T HA 0.295 4.645 4.350 0.000 0.000 0.298 260 T C -2.104 172.583 174.700 -0.021 0.000 0.978 260 T CA -0.287 61.812 62.100 -0.002 0.000 1.152 260 T CB 0.937 69.796 68.868 -0.014 0.000 0.914 260 T HN 0.223 nan 8.240 nan 0.000 0.539 261 P HA 0.150 nan 4.420 nan 0.000 0.261 261 P C -0.294 176.855 177.300 -0.251 0.000 1.203 261 P CA 0.093 63.113 63.100 -0.133 0.000 0.767 261 P CB 0.110 31.711 31.700 -0.166 0.000 0.785 262 E N 1.995 122.026 120.200 -0.281 0.000 2.390 262 E HA 0.324 4.674 4.350 0.000 0.000 0.280 262 E C -1.530 174.938 176.600 -0.221 0.000 0.992 262 E CA -0.966 55.249 56.400 -0.307 0.000 0.790 262 E CB 0.931 30.595 29.700 -0.060 0.000 1.248 262 E HN 0.238 nan 8.360 nan 0.000 0.447 263 Y N 1.855 122.284 120.300 0.214 0.000 2.593 263 Y HA 0.357 4.907 4.550 0.000 0.000 0.331 263 Y C -0.321 175.783 175.900 0.339 0.000 0.986 263 Y CA -0.997 57.302 58.100 0.331 0.000 1.262 263 Y CB 0.875 39.547 38.460 0.353 0.000 1.098 263 Y HN 0.235 nan 8.280 nan 0.000 0.506 264 L N 3.961 125.414 121.223 0.383 0.000 2.260 264 L HA 0.562 4.902 4.340 0.000 0.000 0.289 264 L C 0.630 177.474 176.870 -0.043 0.000 1.057 264 L CA -0.691 54.245 54.840 0.159 0.000 0.811 264 L CB 0.785 42.877 42.059 0.056 0.000 1.184 264 L HN 0.678 nan 8.230 nan 0.000 0.429 265 A N 5.691 128.319 122.820 -0.319 0.000 2.425 265 A HA 0.322 4.642 4.320 0.000 0.000 0.242 265 A C -1.494 175.692 177.584 -0.664 0.000 1.077 265 A CA -1.036 50.397 52.037 -1.006 0.000 0.781 265 A CB 0.053 18.594 19.000 -0.764 0.000 1.020 265 A HN 0.588 nan 8.150 nan 0.000 0.494 266 P HA -0.247 nan 4.420 nan 0.000 0.216 266 P C 1.325 178.529 177.300 -0.160 0.000 1.154 266 P CA 1.884 64.758 63.100 -0.377 0.000 0.865 266 P CB 0.062 31.553 31.700 -0.348 0.000 0.789 267 E N -0.380 119.684 120.200 -0.227 0.000 2.150 267 E HA -0.095 4.256 4.350 0.000 0.000 0.193 267 E C 1.779 178.261 176.600 -0.196 0.000 0.985 267 E CA 1.283 57.584 56.400 -0.164 0.000 0.814 267 E CB -1.265 28.323 29.700 -0.186 0.000 0.752 267 E HN 0.123 nan 8.360 nan 0.000 0.466 268 V N 1.576 121.333 119.914 -0.263 0.000 2.548 268 V HA -0.160 3.960 4.120 0.000 0.000 0.249 268 V C 2.549 178.499 176.094 -0.239 0.000 1.055 268 V CA 1.026 63.152 62.300 -0.290 0.000 1.065 268 V CB -0.519 31.178 31.823 -0.210 0.000 0.681 268 V HN 0.158 nan 8.190 nan 0.000 0.462 269 L N -0.837 120.233 121.223 -0.256 0.000 2.109 269 L HA -0.108 4.232 4.340 0.000 0.000 0.207 269 L C 2.511 179.188 176.870 -0.321 0.000 1.086 269 L CA 1.302 55.941 54.840 -0.334 0.000 0.760 269 L CB -0.715 41.105 42.059 -0.397 0.000 0.910 269 L HN 0.400 nan 8.230 nan 0.000 0.437 270 H N 0.767 119.710 119.070 -0.213 0.000 2.559 270 H HA -0.009 4.547 4.556 0.000 0.000 0.273 270 H C 0.284 175.514 175.328 -0.165 0.000 1.000 270 H CA 0.343 56.289 56.048 -0.170 0.000 1.195 270 H CB 0.141 29.809 29.762 -0.156 0.000 1.368 270 H HN 0.223 nan 8.280 nan 0.000 0.592 271 K N 1.358 121.694 120.400 -0.106 0.000 3.372 271 K HA -0.190 4.130 4.320 0.000 0.000 0.272 271 K C -0.535 175.984 176.600 -0.136 0.000 1.037 271 K CA 0.227 56.430 56.287 -0.140 0.000 0.777 271 K CB -1.107 31.329 32.500 -0.107 0.000 1.347 271 K HN 0.505 nan 8.250 nan 0.000 0.460 272 Q N 0.160 119.853 119.800 -0.179 0.000 2.266 272 Q HA 0.389 4.729 4.340 0.000 0.000 0.261 272 Q C -2.318 173.528 176.000 -0.256 0.000 0.985 272 Q CA -2.304 53.398 55.803 -0.170 0.000 0.873 272 Q CB 1.183 29.835 28.738 -0.143 0.000 1.306 272 Q HN -0.004 nan 8.270 nan 0.000 0.447 273 P HA -0.142 nan 4.420 nan 0.000 0.264 273 P C -1.361 175.851 177.300 -0.147 0.000 1.179 273 P CA 0.512 63.540 63.100 -0.121 0.000 0.763 273 P CB 0.232 31.912 31.700 -0.034 0.000 0.806 274 Y N 1.985 122.272 120.300 -0.022 0.000 2.496 274 Y HA 0.155 4.705 4.550 0.000 0.000 0.334 274 Y C 1.278 177.163 175.900 -0.025 0.000 1.080 274 Y CA 0.174 58.262 58.100 -0.019 0.000 1.355 274 Y CB -0.137 38.317 38.460 -0.010 0.000 1.193 274 Y HN 0.386 nan 8.280 nan 0.000 0.523 275 D N 1.818 122.272 120.400 0.089 0.000 2.494 275 D HA 0.253 4.893 4.640 0.000 0.000 0.259 275 D C 0.907 177.206 176.300 -0.001 0.000 1.109 275 D CA -1.090 52.930 54.000 0.033 0.000 1.040 275 D CB 0.562 41.365 40.800 0.006 0.000 1.175 275 D HN 0.515 nan 8.370 nan 0.000 0.584 276 R N -0.875 119.551 120.500 -0.123 0.000 2.105 276 R HA -0.160 4.180 4.340 0.000 0.000 0.239 276 R C 1.521 177.661 176.300 -0.266 0.000 1.135 276 R CA 1.954 57.806 56.100 -0.413 0.000 0.967 276 R CB -1.628 28.173 30.300 -0.832 0.000 0.861 276 R HN 0.604 nan 8.270 nan 0.000 0.442 277 T N -1.227 113.331 114.554 0.007 0.000 3.025 277 T HA -0.030 4.320 4.350 0.000 0.000 0.270 277 T C 1.840 176.670 174.700 0.216 0.000 1.126 277 T CA 0.849 63.094 62.100 0.241 0.000 1.105 277 T CB -0.055 68.958 68.868 0.241 0.000 0.884 277 T HN 0.143 nan 8.240 nan 0.000 0.522 278 V N 1.655 121.645 119.914 0.127 0.000 2.548 278 V HA -0.092 4.029 4.120 0.000 0.000 0.249 278 V C 1.941 178.165 176.094 0.216 0.000 1.055 278 V CA 1.853 64.265 62.300 0.185 0.000 1.065 278 V CB -0.445 31.499 31.823 0.203 0.000 0.681 278 V HN 0.395 nan 8.190 nan 0.000 0.462 279 D N -0.749 119.684 120.400 0.055 0.000 2.183 279 D HA -0.155 4.485 4.640 0.000 0.000 0.203 279 D C 1.860 178.153 176.300 -0.011 0.000 0.969 279 D CA 1.387 55.357 54.000 -0.049 0.000 0.842 279 D CB -0.263 40.403 40.800 -0.223 0.000 0.957 279 D HN 0.694 nan 8.370 nan 0.000 0.484 280 W N 0.497 121.961 121.300 0.272 0.000 2.418 280 W HA -0.064 4.596 4.660 0.000 0.000 0.292 280 W C 2.375 179.021 176.519 0.211 0.000 1.213 280 W CA -0.382 57.096 57.345 0.222 0.000 1.283 280 W CB -0.392 29.189 29.460 0.200 0.000 1.119 280 W HN 0.039 nan 8.180 nan 0.000 0.542 281 W N 0.731 122.201 121.300 0.283 0.000 2.355 281 W HA -0.239 4.421 4.660 0.000 0.000 0.309 281 W C 1.719 178.315 176.519 0.128 0.000 1.206 281 W CA 1.860 59.317 57.345 0.187 0.000 1.284 281 W CB -1.053 28.505 29.460 0.163 0.000 1.145 281 W HN -0.182 nan 8.180 nan 0.000 0.502 282 C N 0.646 120.166 119.300 0.366 0.000 2.429 282 C HA -0.244 4.216 4.460 0.000 0.000 0.277 282 C C 2.808 177.805 174.990 0.011 0.000 1.262 282 C CA 1.177 60.320 59.018 0.209 0.000 1.733 282 C CB -1.616 26.293 27.740 0.282 0.000 2.010 282 C HN 0.458 nan 8.230 nan 0.000 0.483 283 L N 1.961 123.250 121.223 0.109 0.000 1.989 283 L HA -0.014 4.326 4.340 0.000 0.000 0.211 283 L C 2.448 179.347 176.870 0.048 0.000 1.071 283 L CA 2.574 57.497 54.840 0.138 0.000 0.749 283 L CB -1.325 40.930 42.059 0.326 0.000 0.890 283 L HN 0.327 nan 8.230 nan 0.000 0.431 284 G N -1.237 107.558 108.800 -0.009 0.000 2.442 284 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 284 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 284 G C 1.575 176.327 174.900 -0.246 0.000 1.141 284 G CA 0.868 45.889 45.100 -0.131 0.000 0.763 284 G HN 0.677 nan 8.290 nan 0.000 0.554 285 A N -0.019 122.528 122.820 -0.454 0.000 1.930 285 A HA 0.155 4.476 4.320 0.000 0.000 0.217 285 A C 2.592 179.853 177.584 -0.539 0.000 1.175 285 A CA 1.616 53.269 52.037 -0.641 0.000 0.627 285 A CB -0.503 17.890 19.000 -1.010 0.000 0.815 285 A HN 0.237 nan 8.150 nan 0.000 0.443 286 V N -0.216 119.456 119.914 -0.403 0.000 2.295 286 V HA -0.236 3.884 4.120 0.000 0.000 0.246 286 V C 2.507 178.683 176.094 0.136 0.000 1.049 286 V CA 2.030 64.352 62.300 0.038 0.000 1.024 286 V CB -0.730 31.212 31.823 0.198 0.000 0.648 286 V HN 0.616 nan 8.190 nan 0.000 0.447 287 L N -0.703 120.562 121.223 0.070 0.000 2.046 287 L HA -0.187 4.153 4.340 0.000 0.000 0.208 287 L C 2.289 179.172 176.870 0.022 0.000 1.077 287 L CA 2.076 56.948 54.840 0.054 0.000 0.747 287 L CB -0.880 41.175 42.059 -0.008 0.000 0.896 287 L HN 0.450 nan 8.230 nan 0.000 0.432 288 Y N 0.638 120.887 120.300 -0.085 0.000 2.128 288 Y HA -0.312 4.239 4.550 0.000 0.000 0.284 288 Y C 2.657 178.602 175.900 0.075 0.000 1.154 288 Y CA 2.361 60.463 58.100 0.003 0.000 1.149 288 Y CB -0.265 38.152 38.460 -0.071 0.000 0.976 288 Y HN 0.459 nan 8.280 nan 0.000 0.505 289 E N -0.448 119.946 120.200 0.323 0.000 2.110 289 E HA -0.225 4.126 4.350 0.000 0.000 0.193 289 E C 2.204 178.814 176.600 0.016 0.000 0.988 289 E CA 1.426 57.989 56.400 0.273 0.000 0.804 289 E CB -0.207 29.774 29.700 0.468 0.000 0.745 289 E HN 0.541 nan 8.360 nan 0.000 0.458 290 M N 0.008 119.582 119.600 -0.043 0.000 2.159 290 M HA -0.170 4.310 4.480 0.000 0.000 0.263 290 M C 2.061 178.240 176.300 -0.203 0.000 1.063 290 M CA 1.241 56.442 55.300 -0.166 0.000 1.110 290 M CB -0.033 32.623 32.600 0.093 0.000 1.374 290 M HN 0.233 nan 8.290 nan 0.000 0.411 291 L N -2.461 118.612 121.223 -0.250 0.000 2.202 291 L HA -0.099 4.241 4.340 0.000 0.000 0.205 291 L C 1.723 178.254 176.870 -0.567 0.000 1.083 291 L CA 0.957 55.529 54.840 -0.447 0.000 0.790 291 L CB -0.337 41.321 42.059 -0.670 0.000 0.942 291 L HN 0.229 nan 8.230 nan 0.000 0.452 292 Y N -0.979 119.136 120.300 -0.310 0.000 2.507 292 Y HA 0.240 4.790 4.550 0.000 0.000 0.263 292 Y C 1.923 177.707 175.900 -0.193 0.000 1.093 292 Y CA 0.461 58.376 58.100 -0.310 0.000 1.285 292 Y CB 0.801 38.933 38.460 -0.548 0.000 1.115 292 Y HN 0.204 nan 8.280 nan 0.000 0.533 293 G N 0.334 109.110 108.800 -0.041 0.000 2.232 293 G HA2 -0.230 3.730 3.960 0.000 0.000 0.226 293 G HA3 -0.230 3.730 3.960 0.000 0.000 0.226 293 G C -0.206 174.675 174.900 -0.032 0.000 0.996 293 G CA -0.016 45.038 45.100 -0.077 0.000 0.626 293 G HN 0.163 nan 8.290 nan 0.000 0.509 294 L N 1.587 122.835 121.223 0.042 0.000 2.376 294 L HA 0.567 4.907 4.340 0.000 0.000 0.258 294 L C -2.155 174.853 176.870 0.230 0.000 1.013 294 L CA -2.566 52.271 54.840 -0.005 0.000 0.822 294 L CB 2.816 44.741 42.059 -0.225 0.000 1.388 294 L HN -0.102 nan 8.230 nan 0.000 0.413 295 P HA 0.140 nan 4.420 nan 0.000 0.272 295 P C -2.708 174.666 177.300 0.123 0.000 1.230 295 P CA -1.343 61.968 63.100 0.351 0.000 0.788 295 P CB -0.334 31.649 31.700 0.473 0.000 0.949 296 P HA 0.021 nan 4.420 nan 0.000 0.268 296 P C -0.037 177.096 177.300 -0.279 0.000 1.205 296 P CA 0.289 62.786 63.100 -1.004 0.000 0.771 296 P CB -0.151 30.760 31.700 -1.315 0.000 0.858 297 F N -2.200 117.683 119.950 -0.112 0.000 2.953 297 F HA -0.265 4.262 4.527 0.000 0.000 0.292 297 F C 0.758 176.611 175.800 0.088 0.000 0.747 297 F CA 0.146 58.161 58.000 0.026 0.000 1.222 297 F CB -2.859 36.185 39.000 0.073 0.000 1.457 297 F HN 0.274 nan 8.300 nan 0.000 0.383 298 Y N 1.742 122.105 120.300 0.105 0.000 2.788 298 Y HA 0.356 4.906 4.550 0.000 0.000 0.341 298 Y C 0.496 176.437 175.900 0.068 0.000 1.258 298 Y CA 0.775 58.933 58.100 0.096 0.000 1.503 298 Y CB 0.792 39.302 38.460 0.084 0.000 1.325 298 Y HN 0.120 nan 8.280 nan 0.000 0.614 299 S N 4.532 119.717 115.700 -0.858 0.000 2.550 299 S HA 0.301 4.771 4.470 0.000 0.000 0.270 299 S C 0.421 174.461 174.600 -0.934 0.000 1.145 299 S CA -0.721 57.053 58.200 -0.710 0.000 0.852 299 S CB 1.501 64.532 63.200 -0.281 0.000 1.119 299 S HN 0.898 nan 8.310 nan 0.000 0.465 300 R N 1.966 122.130 120.500 -0.560 0.000 2.096 300 R HA 0.002 4.342 4.340 0.000 0.000 0.235 300 R C 0.552 176.742 176.300 -0.184 0.000 1.127 300 R CA 0.971 56.849 56.100 -0.370 0.000 0.968 300 R CB -0.194 29.895 30.300 -0.352 0.000 0.861 300 R HN 0.624 nan 8.270 nan 0.000 0.440 301 N N 0.458 119.110 118.700 -0.081 0.000 2.430 301 N HA -0.022 4.718 4.740 0.000 0.000 0.265 301 N C -0.011 175.457 175.510 -0.070 0.000 1.100 301 N CA 0.247 53.406 53.050 0.182 0.000 0.961 301 N CB 1.656 40.277 38.487 0.223 0.000 1.075 301 N HN 0.074 nan 8.380 nan 0.000 0.478 302 T N 2.611 117.101 114.554 -0.107 0.000 2.746 302 T HA -0.113 4.238 4.350 0.000 0.000 0.267 302 T C 1.789 176.144 174.700 -0.575 0.000 1.039 302 T CA 1.562 63.440 62.100 -0.370 0.000 1.142 302 T CB -0.121 68.552 68.868 -0.325 0.000 0.866 302 T HN 0.667 nan 8.240 nan 0.000 0.444 303 A N 1.601 124.244 122.820 -0.294 0.000 1.930 303 A HA -0.102 4.218 4.320 0.000 0.000 0.217 303 A C 2.238 179.764 177.584 -0.097 0.000 1.175 303 A CA 1.397 53.343 52.037 -0.153 0.000 0.627 303 A CB -0.510 18.461 19.000 -0.049 0.000 0.815 303 A HN 0.547 nan 8.150 nan 0.000 0.443 304 E N -1.056 119.088 120.200 -0.092 0.000 2.110 304 E HA -0.188 4.162 4.350 0.000 0.000 0.193 304 E C 2.010 178.573 176.600 -0.062 0.000 0.988 304 E CA 1.268 57.636 56.400 -0.053 0.000 0.804 304 E CB -0.211 29.465 29.700 -0.040 0.000 0.745 304 E HN 0.727 nan 8.360 nan 0.000 0.458 305 M N -0.150 119.362 119.600 -0.147 0.000 2.086 305 M HA -0.193 4.288 4.480 0.000 0.000 0.261 305 M C 1.709 178.024 176.300 0.024 0.000 1.067 305 M CA 1.613 56.856 55.300 -0.095 0.000 1.116 305 M CB -0.082 32.400 32.600 -0.198 0.000 1.348 305 M HN 0.174 nan 8.290 nan 0.000 0.407 306 Y N -0.404 119.890 120.300 -0.010 0.000 2.181 306 Y HA -0.302 4.248 4.550 0.000 0.000 0.288 306 Y C 2.226 178.076 175.900 -0.084 0.000 1.146 306 Y CA 0.765 58.836 58.100 -0.049 0.000 1.164 306 Y CB -0.416 38.006 38.460 -0.064 0.000 0.982 306 Y HN 0.321 nan 8.280 nan 0.000 0.515 307 D N -0.019 120.434 120.400 0.088 0.000 2.144 307 D HA -0.158 4.482 4.640 0.000 0.000 0.199 307 D C 1.693 177.985 176.300 -0.013 0.000 0.984 307 D CA 1.091 55.102 54.000 0.019 0.000 0.834 307 D CB -0.218 40.591 40.800 0.014 0.000 0.955 307 D HN 0.207 nan 8.370 nan 0.000 0.465 308 N N 0.039 118.743 118.700 0.006 0.000 2.080 308 N HA -0.100 4.640 4.740 0.000 0.000 0.189 308 N C 2.101 177.441 175.510 -0.284 0.000 1.036 308 N CA 0.636 53.693 53.050 0.010 0.000 0.846 308 N CB -0.353 38.243 38.487 0.182 0.000 1.015 308 N HN 0.313 nan 8.380 nan 0.000 0.423 309 I N 1.112 121.460 120.570 -0.370 0.000 2.194 309 I HA -0.278 3.893 4.170 0.000 0.000 0.246 309 I C 1.984 177.801 176.117 -0.501 0.000 1.093 309 I CA 1.123 61.999 61.300 -0.707 0.000 1.355 309 I CB -0.210 37.685 38.000 -0.175 0.000 1.046 309 I HN 0.064 nan 8.210 nan 0.000 0.413 310 L N -0.260 120.810 121.223 -0.255 0.000 2.127 310 L HA -0.037 4.303 4.340 0.000 0.000 0.203 310 L C 1.913 178.721 176.870 -0.103 0.000 1.080 310 L CA 1.007 55.756 54.840 -0.152 0.000 0.768 310 L CB -0.329 41.667 42.059 -0.105 0.000 0.924 310 L HN 0.290 nan 8.230 nan 0.000 0.444 311 N N -1.232 117.414 118.700 -0.090 0.000 2.445 311 N HA 0.032 4.772 4.740 0.000 0.000 0.204 311 N C 0.455 175.966 175.510 0.000 0.000 1.098 311 N CA 0.120 53.152 53.050 -0.030 0.000 0.859 311 N CB 0.674 39.153 38.487 -0.013 0.000 1.249 311 N HN 0.111 nan 8.380 nan 0.000 0.462 312 K N 3.616 124.021 120.400 0.007 0.000 2.258 312 K HA 0.216 4.536 4.320 0.000 0.000 0.284 312 K C -2.427 174.283 176.600 0.183 0.000 1.051 312 K CA -1.618 54.728 56.287 0.097 0.000 0.923 312 K CB 1.006 33.596 32.500 0.149 0.000 1.046 312 K HN -0.088 nan 8.250 nan 0.000 0.474 313 P HA -0.094 nan 4.420 nan 0.000 0.266 313 P C -0.459 177.000 177.300 0.266 0.000 1.195 313 P CA -0.381 62.830 63.100 0.186 0.000 0.768 313 P CB 0.480 32.246 31.700 0.111 0.000 0.838 314 L N 3.434 124.825 121.223 0.280 0.000 2.530 314 L HA 0.027 4.367 4.340 0.000 0.000 0.273 314 L C 0.239 177.128 176.870 0.031 0.000 1.141 314 L CA 0.820 55.745 54.840 0.143 0.000 0.905 314 L CB -0.614 41.514 42.059 0.116 0.000 1.202 314 L HN 0.275 nan 8.230 nan 0.000 0.473 315 Q N 5.950 125.731 119.800 -0.031 0.000 2.340 315 Q HA 0.448 4.788 4.340 0.000 0.000 0.259 315 Q C -1.182 174.769 176.000 -0.081 0.000 0.964 315 Q CA -0.386 55.397 55.803 -0.034 0.000 0.900 315 Q CB 1.505 30.229 28.738 -0.023 0.000 1.228 315 Q HN 0.634 nan 8.270 nan 0.000 0.449 316 L N 3.356 124.548 121.223 -0.051 0.000 2.272 316 L HA 0.406 4.746 4.340 0.000 0.000 0.289 316 L C 0.047 176.880 176.870 -0.062 0.000 1.032 316 L CA -0.613 54.181 54.840 -0.077 0.000 0.810 316 L CB 0.924 43.009 42.059 0.045 0.000 1.205 316 L HN 0.350 nan 8.230 nan 0.000 0.422 317 K N 3.404 123.706 120.400 -0.164 0.000 2.219 317 K HA 0.297 4.617 4.320 0.000 0.000 0.258 317 K C -2.131 174.540 176.600 0.118 0.000 1.008 317 K CA -1.504 54.773 56.287 -0.016 0.000 0.928 317 K CB 0.262 32.739 32.500 -0.039 0.000 0.983 317 K HN 0.250 nan 8.250 nan 0.000 0.484 318 P HA 0.022 nan 4.420 nan 0.000 0.280 318 P C -0.543 176.790 177.300 0.054 0.000 1.278 318 P CA -0.129 63.004 63.100 0.055 0.000 0.787 318 P CB 0.351 32.068 31.700 0.029 0.000 1.163 319 N N -2.945 115.762 118.700 0.012 0.000 2.967 319 N HA -0.146 4.594 4.740 0.000 0.000 0.241 319 N C -0.267 175.202 175.510 -0.069 0.000 0.983 319 N CA 1.067 54.103 53.050 -0.024 0.000 0.918 319 N CB -2.044 36.427 38.487 -0.026 0.000 1.109 319 N HN 0.499 nan 8.380 nan 0.000 0.567 320 I N -2.476 118.060 120.570 -0.056 0.000 2.689 320 I HA 0.596 4.767 4.170 0.000 0.000 0.299 320 I C 0.878 176.984 176.117 -0.019 0.000 1.059 320 I CA -0.783 60.468 61.300 -0.081 0.000 1.055 320 I CB 2.033 39.926 38.000 -0.179 0.000 1.243 320 I HN 0.047 nan 8.210 nan 0.000 0.425 321 T N 0.706 115.263 114.554 0.005 0.000 2.855 321 T HA 0.134 4.484 4.350 0.000 0.000 0.314 321 T C 0.877 175.610 174.700 0.055 0.000 1.077 321 T CA -0.192 61.930 62.100 0.036 0.000 1.095 321 T CB 0.388 69.293 68.868 0.062 0.000 0.987 321 T HN 0.719 nan 8.240 nan 0.000 0.546 322 N N 1.263 119.997 118.700 0.056 0.000 2.104 322 N HA -0.109 4.631 4.740 0.000 0.000 0.190 322 N C 2.188 177.771 175.510 0.122 0.000 1.024 322 N CA 1.392 54.485 53.050 0.073 0.000 0.853 322 N CB -0.849 37.666 38.487 0.047 0.000 1.008 322 N HN 0.652 nan 8.380 nan 0.000 0.424 323 S N 0.728 116.514 115.700 0.143 0.000 2.368 323 S HA -0.063 4.407 4.470 0.000 0.000 0.225 323 S C 2.086 176.839 174.600 0.255 0.000 1.030 323 S CA 1.159 59.510 58.200 0.251 0.000 0.999 323 S CB -0.293 63.071 63.200 0.272 0.000 0.844 323 S HN 0.528 nan 8.310 nan 0.000 0.459 324 A N 1.810 124.715 122.820 0.142 0.000 1.902 324 A HA -0.109 4.211 4.320 0.000 0.000 0.217 324 A C 2.135 179.623 177.584 -0.161 0.000 1.181 324 A CA 1.238 53.119 52.037 -0.260 0.000 0.623 324 A CB -0.461 18.432 19.000 -0.179 0.000 0.818 324 A HN 0.417 nan 8.150 nan 0.000 0.443 325 R N -1.530 118.964 120.500 -0.009 0.000 2.073 325 R HA -0.155 4.186 4.340 0.000 0.000 0.234 325 R C 2.329 178.661 176.300 0.054 0.000 1.134 325 R CA 1.479 57.597 56.100 0.029 0.000 0.952 325 R CB -0.578 29.760 30.300 0.064 0.000 0.850 325 R HN 0.752 nan 8.270 nan 0.000 0.433 326 H N 0.658 119.752 119.070 0.041 0.000 2.395 326 H HA -0.067 4.489 4.556 0.000 0.000 0.299 326 H C 2.034 177.411 175.328 0.083 0.000 1.070 326 H CA 1.215 57.321 56.048 0.096 0.000 1.356 326 H CB 0.212 30.067 29.762 0.154 0.000 1.401 326 H HN 0.084 nan 8.280 nan 0.000 0.524 327 L N 0.920 122.164 121.223 0.034 0.000 2.027 327 L HA -0.118 4.222 4.340 0.000 0.000 0.206 327 L C 2.409 179.128 176.870 -0.252 0.000 1.074 327 L CA 1.268 55.897 54.840 -0.351 0.000 0.745 327 L CB -0.790 40.879 42.059 -0.650 0.000 0.898 327 L HN 0.213 nan 8.230 nan 0.000 0.433 328 L N -0.767 120.336 121.223 -0.200 0.000 2.093 328 L HA -0.191 4.150 4.340 0.000 0.000 0.208 328 L C 2.488 179.298 176.870 -0.100 0.000 1.085 328 L CA 1.304 56.065 54.840 -0.132 0.000 0.755 328 L CB -0.552 41.474 42.059 -0.055 0.000 0.904 328 L HN 0.340 nan 8.230 nan 0.000 0.435 329 E N -0.094 120.047 120.200 -0.098 0.000 2.110 329 E HA -0.176 4.174 4.350 0.000 0.000 0.193 329 E C 2.189 178.732 176.600 -0.096 0.000 0.988 329 E CA 1.060 57.407 56.400 -0.088 0.000 0.804 329 E CB -0.217 29.412 29.700 -0.118 0.000 0.745 329 E HN 0.562 nan 8.360 nan 0.000 0.458 330 G N 0.621 109.330 108.800 -0.151 0.000 2.396 330 G HA2 -0.168 3.793 3.960 0.000 0.000 0.214 330 G HA3 -0.168 3.793 3.960 0.000 0.000 0.214 330 G C 1.513 176.401 174.900 -0.021 0.000 1.166 330 G CA 0.152 45.194 45.100 -0.096 0.000 0.793 330 G HN 0.079 nan 8.290 nan 0.000 0.533 331 L N -0.139 121.057 121.223 -0.045 0.000 2.240 331 L HA 0.237 4.577 4.340 0.000 0.000 0.211 331 L C 1.680 178.564 176.870 0.023 0.000 1.106 331 L CA 0.333 55.184 54.840 0.019 0.000 0.793 331 L CB -0.038 42.015 42.059 -0.011 0.000 0.927 331 L HN 0.125 nan 8.230 nan 0.000 0.446 332 L N 0.129 121.303 121.223 -0.082 0.000 2.978 332 L HA 0.144 4.484 4.340 0.000 0.000 0.239 332 L C 0.201 177.208 176.870 0.228 0.000 1.293 332 L CA -0.281 54.437 54.840 -0.203 0.000 1.085 332 L CB -0.080 41.731 42.059 -0.413 0.000 1.432 332 L HN 0.177 nan 8.230 nan 0.000 0.512 333 Q N 0.977 120.951 119.800 0.289 0.000 2.297 333 Q HA 0.058 4.398 4.340 0.000 0.000 0.267 333 Q C 0.771 177.009 176.000 0.396 0.000 1.006 333 Q CA 0.215 56.188 55.803 0.282 0.000 0.896 333 Q CB 1.562 30.402 28.738 0.170 0.000 1.186 333 Q HN 0.354 nan 8.270 nan 0.000 0.392 334 K N 1.058 121.634 120.400 0.294 0.000 2.097 334 K HA -0.114 4.206 4.320 0.000 0.000 0.205 334 K C 0.364 176.981 176.600 0.028 0.000 1.050 334 K CA 0.733 57.101 56.287 0.134 0.000 0.938 334 K CB 0.189 32.726 32.500 0.062 0.000 0.718 334 K HN 0.461 nan 8.250 nan 0.000 0.442 335 D N 1.095 121.525 120.400 0.050 0.000 2.325 335 D HA -0.009 4.631 4.640 0.000 0.000 0.251 335 D C 0.764 177.091 176.300 0.045 0.000 1.196 335 D CA -0.215 53.793 54.000 0.015 0.000 0.866 335 D CB 0.792 41.599 40.800 0.013 0.000 1.101 335 D HN 0.123 nan 8.370 nan 0.000 0.476 336 R N 1.380 121.892 120.500 0.021 0.000 2.323 336 R HA -0.037 4.303 4.340 0.000 0.000 0.198 336 R C 1.117 177.449 176.300 0.055 0.000 0.988 336 R CA 1.043 57.177 56.100 0.057 0.000 1.041 336 R CB -0.478 29.840 30.300 0.030 0.000 0.926 336 R HN 0.377 nan 8.270 nan 0.000 0.476 337 T N -2.279 112.293 114.554 0.030 0.000 3.081 337 T HA 0.178 4.528 4.350 0.000 0.000 0.255 337 T C 1.441 176.162 174.700 0.036 0.000 1.113 337 T CA 0.203 62.319 62.100 0.027 0.000 1.082 337 T CB 0.192 69.065 68.868 0.008 0.000 0.939 337 T HN 0.278 nan 8.240 nan 0.000 0.506 338 K N 0.083 120.510 120.400 0.045 0.000 2.360 338 K HA 0.277 4.597 4.320 0.000 0.000 0.196 338 K C 1.057 177.694 176.600 0.063 0.000 1.049 338 K CA -0.414 55.901 56.287 0.048 0.000 1.049 338 K CB 0.517 33.043 32.500 0.044 0.000 0.881 338 K HN 0.206 nan 8.250 nan 0.000 0.542 339 R N 1.665 122.219 120.500 0.090 0.000 2.679 339 R HA 0.037 4.377 4.340 0.000 0.000 0.268 339 R C -0.371 175.973 176.300 0.073 0.000 1.044 339 R CA -0.281 55.890 56.100 0.119 0.000 1.105 339 R CB 0.297 30.715 30.300 0.197 0.000 0.989 339 R HN -0.062 nan 8.270 nan 0.000 0.447 340 L N 3.813 125.060 121.223 0.041 0.000 2.534 340 L HA 0.163 4.504 4.340 0.000 0.000 0.271 340 L C 0.867 177.643 176.870 -0.157 0.000 1.178 340 L CA 1.932 56.749 54.840 -0.038 0.000 0.907 340 L CB 0.855 42.881 42.059 -0.054 0.000 1.164 340 L HN 0.934 nan 8.230 nan 0.000 0.482 341 G N 2.854 111.535 108.800 -0.198 0.000 2.131 341 G HA2 -0.193 3.767 3.960 0.000 0.000 0.201 341 G HA3 -0.193 3.767 3.960 0.000 0.000 0.201 341 G C 0.674 175.569 174.900 -0.010 0.000 1.000 341 G CA 0.301 45.208 45.100 -0.320 0.000 0.680 341 G HN 1.141 nan 8.290 nan 0.000 0.514 342 A N -0.514 122.325 122.820 0.032 0.000 1.903 342 A HA 0.548 4.868 4.320 0.000 0.000 0.213 342 A C 2.371 179.987 177.584 0.053 0.000 1.185 342 A CA 2.396 54.478 52.037 0.076 0.000 0.628 342 A CB -0.457 18.582 19.000 0.065 0.000 0.830 342 A HN 1.521 nan 8.150 nan 0.000 0.446 343 K N -0.932 119.485 120.400 0.028 0.000 2.166 343 K HA 0.070 4.390 4.320 0.000 0.000 0.201 343 K C 0.969 177.584 176.600 0.025 0.000 1.052 343 K CA 1.370 57.671 56.287 0.024 0.000 0.969 343 K CB -0.135 32.374 32.500 0.016 0.000 0.761 343 K HN 0.410 nan 8.250 nan 0.000 0.459 344 D N -0.725 119.682 120.400 0.013 0.000 2.582 344 D HA 0.137 4.778 4.640 0.000 0.000 0.246 344 D C -0.402 175.916 176.300 0.030 0.000 1.334 344 D CA 0.160 54.169 54.000 0.015 0.000 0.805 344 D CB 0.307 41.100 40.800 -0.010 0.000 1.087 344 D HN 0.431 nan 8.370 nan 0.000 0.499 345 D N -0.127 120.307 120.400 0.058 0.000 3.740 345 D HA -0.350 4.290 4.640 0.000 0.000 0.147 345 D C 0.917 177.208 176.300 -0.014 0.000 0.885 345 D CA 1.471 55.576 54.000 0.176 0.000 1.051 345 D CB -0.959 40.060 40.800 0.366 0.000 0.480 345 D HN 0.121 nan 8.370 nan 0.000 0.469 346 F N -0.152 119.844 119.950 0.077 0.000 2.216 346 F HA -0.028 4.499 4.527 0.000 0.000 0.300 346 F C 2.261 177.917 175.800 -0.241 0.000 1.085 346 F CA 1.683 59.628 58.000 -0.091 0.000 1.326 346 F CB -0.206 38.880 39.000 0.144 0.000 1.027 346 F HN 0.206 nan 8.300 nan 0.000 0.497 347 M N 0.143 119.608 119.600 -0.225 0.000 2.279 347 M HA -0.177 4.303 4.480 0.000 0.000 0.264 347 M C 1.932 178.045 176.300 -0.313 0.000 1.062 347 M CA 1.341 56.460 55.300 -0.302 0.000 1.099 347 M CB -1.206 31.329 32.600 -0.109 0.000 1.394 347 M HN 0.305 nan 8.290 nan 0.000 0.426 348 E N -0.186 119.844 120.200 -0.285 0.000 2.107 348 E HA -0.116 4.234 4.350 0.000 0.000 0.191 348 E C 1.938 178.403 176.600 -0.226 0.000 0.982 348 E CA 0.898 57.172 56.400 -0.211 0.000 0.809 348 E CB 0.020 29.606 29.700 -0.191 0.000 0.756 348 E HN 0.359 nan 8.360 nan 0.000 0.459 349 I N 1.302 121.597 120.570 -0.458 0.000 2.277 349 I HA -0.196 3.974 4.170 0.000 0.000 0.243 349 I C 2.367 178.269 176.117 -0.358 0.000 1.094 349 I CA 1.070 62.144 61.300 -0.378 0.000 1.393 349 I CB -0.201 37.442 38.000 -0.594 0.000 1.078 349 I HN -0.088 nan 8.210 nan 0.000 0.417 350 K N 0.496 120.307 120.400 -0.981 0.000 2.074 350 K HA -0.178 4.142 4.320 0.000 0.000 0.209 350 K C 1.696 178.139 176.600 -0.262 0.000 1.048 350 K CA 1.956 57.542 56.287 -1.169 0.000 0.926 350 K CB -0.087 31.395 32.500 -1.697 0.000 0.713 350 K HN 0.240 nan 8.250 nan 0.000 0.444 351 S N 0.103 115.697 115.700 -0.176 0.000 2.605 351 S HA 0.010 4.480 4.470 0.000 0.000 0.217 351 S C 0.103 174.770 174.600 0.112 0.000 0.958 351 S CA -0.395 57.806 58.200 0.001 0.000 0.919 351 S CB -0.188 62.977 63.200 -0.059 0.000 0.780 351 S HN 0.336 nan 8.310 nan 0.000 0.507 352 H N 1.796 120.950 119.070 0.140 0.000 2.707 352 H HA 0.092 4.648 4.556 0.000 0.000 0.359 352 H C 1.596 177.051 175.328 0.213 0.000 1.113 352 H CA 0.336 56.502 56.048 0.196 0.000 1.422 352 H CB 1.244 31.179 29.762 0.288 0.000 1.443 352 H HN 0.134 nan 8.280 nan 0.000 0.591 353 V N 3.388 123.173 119.914 -0.216 0.000 2.594 353 V HA -0.228 3.893 4.120 0.000 0.000 0.253 353 V C 2.174 178.346 176.094 0.129 0.000 1.069 353 V CA 1.774 64.038 62.300 -0.060 0.000 1.082 353 V CB -1.290 30.417 31.823 -0.193 0.000 0.680 353 V HN 0.655 nan 8.190 nan 0.000 0.469 354 F N 1.370 121.446 119.950 0.211 0.000 2.171 354 F HA 0.056 4.583 4.527 0.000 0.000 0.300 354 F C 1.669 177.346 175.800 -0.205 0.000 1.090 354 F CA 1.294 59.267 58.000 -0.046 0.000 1.293 354 F CB -0.205 38.674 39.000 -0.200 0.000 1.013 354 F HN 0.190 nan 8.300 nan 0.000 0.486 355 F N -0.393 119.685 119.950 0.214 0.000 2.660 355 F HA 0.155 4.682 4.527 0.000 0.000 0.297 355 F C 1.961 177.793 175.800 0.055 0.000 1.132 355 F CA -0.152 57.897 58.000 0.081 0.000 1.372 355 F CB -0.489 38.744 39.000 0.387 0.000 1.003 355 F HN -0.179 nan 8.300 nan 0.000 0.524 356 S N 0.560 116.333 115.700 0.120 0.000 2.370 356 S HA -0.163 4.307 4.470 0.000 0.000 0.226 356 S C 1.947 176.560 174.600 0.022 0.000 1.033 356 S CA 1.214 59.460 58.200 0.078 0.000 1.011 356 S CB -0.260 62.948 63.200 0.014 0.000 0.852 356 S HN 0.425 nan 8.310 nan 0.000 0.457 357 L N 1.243 122.433 121.223 -0.057 0.000 2.610 357 L HA 0.097 4.437 4.340 0.000 0.000 0.232 357 L C -0.167 176.640 176.870 -0.105 0.000 1.149 357 L CA 0.072 54.862 54.840 -0.083 0.000 0.872 357 L CB -0.348 41.637 42.059 -0.124 0.000 0.992 357 L HN 0.221 nan 8.230 nan 0.000 0.447 358 I N 1.103 121.588 120.570 -0.142 0.000 2.312 358 I HA 0.059 4.230 4.170 0.000 0.000 0.291 358 I C 0.256 176.169 176.117 -0.340 0.000 1.031 358 I CA 0.037 61.126 61.300 -0.352 0.000 1.293 358 I CB 0.668 38.230 38.000 -0.731 0.000 1.403 358 I HN 0.066 nan 8.210 nan 0.000 0.484 359 N N 6.439 125.017 118.700 -0.204 0.000 2.482 359 N HA 0.025 4.765 4.740 0.000 0.000 0.242 359 N C 0.620 176.104 175.510 -0.043 0.000 1.100 359 N CA -0.241 52.776 53.050 -0.053 0.000 0.946 359 N CB 0.394 38.884 38.487 0.006 0.000 1.227 359 N HN 0.444 nan 8.380 nan 0.000 0.508 360 W N 1.894 123.246 121.300 0.087 0.000 2.392 360 W HA -0.088 4.572 4.660 0.000 0.000 0.279 360 W C 1.425 178.008 176.519 0.107 0.000 1.225 360 W CA 0.196 57.610 57.345 0.116 0.000 1.233 360 W CB 0.194 29.747 29.460 0.155 0.000 1.122 360 W HN 0.475 nan 8.180 nan 0.000 0.561 361 D N -0.152 120.410 120.400 0.270 0.000 2.103 361 D HA -0.167 4.473 4.640 0.000 0.000 0.199 361 D C 1.502 177.866 176.300 0.108 0.000 0.978 361 D CA 1.469 55.569 54.000 0.166 0.000 0.829 361 D CB -0.857 40.019 40.800 0.126 0.000 0.981 361 D HN 0.108 nan 8.370 nan 0.000 0.464 362 D N 0.124 120.577 120.400 0.089 0.000 2.178 362 D HA -0.073 4.567 4.640 0.000 0.000 0.202 362 D C 2.175 178.525 176.300 0.083 0.000 0.974 362 D CA 0.164 54.203 54.000 0.066 0.000 0.841 362 D CB -0.130 40.702 40.800 0.053 0.000 0.953 362 D HN 0.100 nan 8.370 nan 0.000 0.478 363 L N 0.870 122.150 121.223 0.094 0.000 1.994 363 L HA -0.113 4.228 4.340 0.000 0.000 0.208 363 L C 2.224 179.235 176.870 0.236 0.000 1.071 363 L CA 1.353 56.272 54.840 0.131 0.000 0.745 363 L CB -0.339 41.735 42.059 0.026 0.000 0.892 363 L HN -0.049 nan 8.230 nan 0.000 0.431 364 I N -0.290 120.390 120.570 0.183 0.000 2.315 364 I HA -0.242 3.928 4.170 0.000 0.000 0.248 364 I C 1.268 177.273 176.117 -0.186 0.000 1.117 364 I CA 0.900 62.182 61.300 -0.031 0.000 1.404 364 I CB -0.544 37.427 38.000 -0.049 0.000 1.071 364 I HN 0.324 nan 8.210 nan 0.000 0.419 365 N N 1.813 120.471 118.700 -0.071 0.000 2.434 365 N HA -0.014 4.727 4.740 0.000 0.000 0.196 365 N C -0.085 175.384 175.510 -0.068 0.000 1.183 365 N CA 0.229 53.228 53.050 -0.086 0.000 0.849 365 N CB -0.016 38.451 38.487 -0.034 0.000 0.992 365 N HN 0.288 nan 8.380 nan 0.000 0.460 366 K N -0.566 119.798 120.400 -0.060 0.000 3.177 366 K HA -0.271 4.049 4.320 0.000 0.000 0.266 366 K C 1.179 177.832 176.600 0.089 0.000 0.937 366 K CA 0.965 57.227 56.287 -0.042 0.000 0.702 366 K CB -1.356 30.947 32.500 -0.328 0.000 1.365 366 K HN 0.441 nan 8.250 nan 0.000 0.466 367 K N 0.389 120.853 120.400 0.107 0.000 2.242 367 K HA 0.106 4.426 4.320 0.000 0.000 0.200 367 K C 0.666 177.343 176.600 0.129 0.000 1.050 367 K CA 1.067 57.412 56.287 0.095 0.000 0.981 367 K CB 0.027 32.562 32.500 0.059 0.000 0.795 367 K HN 0.279 nan 8.250 nan 0.000 0.477 368 I N 3.469 124.150 120.570 0.185 0.000 2.494 368 I HA 0.038 4.208 4.170 0.000 0.000 0.289 368 I C 0.750 177.009 176.117 0.238 0.000 1.106 368 I CA -0.169 61.250 61.300 0.199 0.000 1.369 368 I CB 0.797 38.959 38.000 0.269 0.000 1.410 368 I HN 0.342 nan 8.210 nan 0.000 0.523 369 T N 5.314 119.905 114.554 0.062 0.000 2.888 369 T HA 0.255 4.605 4.350 0.000 0.000 0.301 369 T C -2.255 172.263 174.700 -0.302 0.000 1.001 369 T CA -1.552 60.522 62.100 -0.042 0.000 1.147 369 T CB 0.048 68.875 68.868 -0.070 0.000 0.931 369 T HN 0.236 nan 8.240 nan 0.000 0.541 370 P HA 0.137 nan 4.420 nan 0.000 0.265 370 P C -1.760 175.126 177.300 -0.691 0.000 1.187 370 P CA -1.234 61.306 63.100 -0.934 0.000 0.766 370 P CB -0.061 31.267 31.700 -0.620 0.000 0.820 371 P HA -0.024 nan 4.420 nan 0.000 0.223 371 P C -0.159 177.014 177.300 -0.213 0.000 1.151 371 P CA 1.109 63.925 63.100 -0.472 0.000 0.787 371 P CB 0.107 31.482 31.700 -0.541 0.000 0.788 372 F N 0.157 119.887 119.950 -0.366 0.000 2.540 372 F HA 0.471 4.998 4.527 0.000 0.000 0.317 372 F C -0.902 174.778 175.800 -0.201 0.000 1.104 372 F CA -1.608 56.249 58.000 -0.238 0.000 0.913 372 F CB 1.404 40.276 39.000 -0.215 0.000 1.170 372 F HN -0.340 nan 8.300 nan 0.000 0.450 373 N N 6.882 125.005 118.700 -0.962 0.000 2.479 373 N HA 0.425 5.165 4.740 0.000 0.000 0.261 373 N C -2.704 172.156 175.510 -1.084 0.000 0.979 373 N CA -1.554 51.023 53.050 -0.788 0.000 0.930 373 N CB 1.601 39.846 38.487 -0.404 0.000 1.172 373 N HN 0.349 nan 8.380 nan 0.000 0.499 374 P HA 0.000 nan 4.420 nan 0.000 0.216 374 P CA 0.000 62.867 63.100 -0.388 0.000 0.800 374 P CB 0.000 31.651 31.700 -0.082 0.000 0.726